GENERAL INFO

Title: /GeomOpt_PBEPBE_GD3MBJ 11
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/312033
Program: Gaussian 16 ES64L-G16RevC.01
Author: Foscato, Marco: Giovanni, Occhipinti: Sondre H., Hopen Eliasson: Vidar R., Jensen
Formula: C21H26N2
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: -919.024256632 Eh

Energy Value Units
HF -919.0242566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9383 2.0251 1.1140 3.0165

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7528 -127.5669 -122.1201 1.7277 1.1143 -0.2853

JOB |

Energies

Energy Value Units
SCF Done: -923.932482186 Eh

Energy Value Units
HF -923.9324822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7295 1.8111 1.0334 2.7092

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3722 -127.2973 -120.5359 0.9786 1.4672 -0.4069

JOB |

Energies

Energy Value Units
SCF Done: -923.932482186 Eh

Energy Value Units
HF -923.9324822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7295 1.8111 1.0334 2.7091

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3722 -127.2974 -120.5359 0.9786 1.4672 -0.4069

JOB |

Energies

Energy Value Units
SCF Done: -924.286350424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6995 1.6214 0.8913 2.5122

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4396 -131.4229 -126.3538 -1.2095 1.0932 0.6595

JOB |

Energies

Energy Value Units
SCF Done: -924.286350424 Eh
Zero-point correction 0.406638 Eh
Thermal correction to Energy 0.431311 Eh
Thermal correction to Enthalpy 0.432256 Eh
Thermal correction to Gibbs Free Energy 0.350669 Eh
Sum of electronic and zero-point Energies -923.879712 Eh
Sum of electronic and thermal Energies -923.855039 Eh
Sum of electronic and thermal Enthalpies -923.854095 Eh
Sum of electronic and thermal Free Energies -923.935681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6995 1.6214 0.8913 2.5122

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4396 -131.4229 -126.3538 -1.2095 1.0932 0.6595

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