GENERAL INFO

Title: /GeomOpt_PBEPBE_GD3MBJ 9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/312034
Program: Gaussian 16 ES64L-G16RevC.01
Author: Foscato, Marco: Giovanni, Occhipinti: Sondre H., Hopen Eliasson: Vidar R., Jensen
Formula: C29H42N2
Calculation type: Geometry optimization Minimum
Method(s): RHF RPBEPBE - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1231.55618174 Eh

Energy Value Units
HF -1231.5561817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3246 0.0313 2.3724 2.3947

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.6254 -183.0512 -193.1676 -1.8593 0.5209 -0.3767

JOB |

Energies

Energy Value Units
SCF Done: -1238.35996488 Eh

Energy Value Units
HF -1238.3599649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2853 0.0282 2.0846 2.1042

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.1832 -181.3717 -190.6468 -1.5422 0.3671 -0.3199

JOB |

Energies

Energy Value Units
SCF Done: -1238.35996488 Eh

Energy Value Units
HF -1238.3599649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2853 0.0282 2.0846 2.1042

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.1833 -181.3722 -190.6469 -1.5422 0.3672 -0.3199

JOB |

Energies

Energy Value Units
SCF Done: -1238.38236002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3296 0.0356 2.4448 2.4672

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.5857 -181.0507 -192.9833 -0.3184 0.7437 -0.1667

JOB |

Energies

Energy Value Units
SCF Done: -1238.38236002 Eh
Zero-point correction 0.625326 Eh
Thermal correction to Energy 0.660354 Eh
Thermal correction to Enthalpy 0.661298 Eh
Thermal correction to Gibbs Free Energy 0.560911 Eh
Sum of electronic and zero-point Energies -1237.757034 Eh
Sum of electronic and thermal Energies -1237.722006 Eh
Sum of electronic and thermal Enthalpies -1237.721062 Eh
Sum of electronic and thermal Free Energies -1237.821449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3296 0.0356 2.4448 2.4672

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.5857 -181.0507 -192.9833 -0.3184 0.7437 -0.1667

Report data Creative Commons License
This HTML file Creative Commons License