GENERAL INFO

Title: 000105648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 20 N 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1034.65960259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5457 1.7142 0.2501 2.3217

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5361 -148.1192 -141.5826 2.1994 4.4898 1.2355

JOB |

Energies

Energy Value Units
SCF Done: -1034.65951474 Eh
Zero-point correction 0.370983 Eh
Thermal correction to Energy 0.391376 Eh
Thermal correction to Enthalpy 0.392320 Eh
Thermal correction to Gibbs Free Energy 0.319209 Eh
Sum of electronic and zero-point Energies -1034.288532 Eh
Sum of electronic and thermal Energies -1034.268139 Eh
Sum of electronic and thermal Enthalpies -1034.267195 Eh
Sum of electronic and thermal Free Energies -1034.340306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4513 -1.8107 0.0977 2.3226

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8907 -148.0904 -142.3944 2.9209 -4.5175 -1.6957

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