GENERAL INFO

Title: /GeomOpt_PBEPBE M22
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322045
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ekeli, Jonas B.
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: -919.305584884 Eh

Energy Value Units
HF -919.3055849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7583 0.0182 0.0514 2.7589

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0537 -127.3817 -132.3182 0.0918 -0.0118 -0.0939

JOB |

Energies

Energy Value Units
SCF Done: -924.272526969 Eh

Energy Value Units
HF -924.272527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5533 0.0130 0.0650 2.5542

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2841 -125.8688 -131.6436 0.1828 -0.0012 0.5586

JOB |

Energies

Energy Value Units
SCF Done: -924.272526969 Eh

Energy Value Units
HF -924.272527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5533 0.0130 0.0650 2.5542

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2841 -125.8688 -131.6436 0.1828 -0.0012 0.5586

JOB |

Energies

Energy Value Units
SCF Done: -924.286360520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5145 0.0406 -0.0132 2.5148

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4837 -126.2381 -131.8991 -0.1754 0.0235 0.9500

JOB |

Energies

Energy Value Units
SCF Done: -924.286360520 Eh
Zero-point correction 0.406693 Eh
Thermal correction to Energy 0.431335 Eh
Thermal correction to Enthalpy 0.432279 Eh
Thermal correction to Gibbs Free Energy 0.350918 Eh
Sum of electronic and zero-point Energies -923.879667 Eh
Sum of electronic and thermal Energies -923.855026 Eh
Sum of electronic and thermal Enthalpies -923.854081 Eh
Sum of electronic and thermal Free Energies -923.935443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5145 0.0406 -0.0132 2.5148

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4837 -126.2381 -131.8991 -0.1754 0.0235 0.9500

Report data Creative Commons License
This HTML file Creative Commons License