GENERAL INFO

Title: 000125103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 20 N 2 O 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: -1184.93812924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0098 -0.9212 2.6273 2.7841

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6742 -156.9827 -152.4127 23.4135 12.1886 -3.2365

JOB |

Energies

Energy Value Units
SCF Done: -1184.93814927 Eh
Zero-point correction 0.375544 Eh
Thermal correction to Energy 0.399972 Eh
Thermal correction to Enthalpy 0.400916 Eh
Thermal correction to Gibbs Free Energy 0.318389 Eh
Sum of electronic and zero-point Energies -1184.562605 Eh
Sum of electronic and thermal Energies -1184.538177 Eh
Sum of electronic and thermal Enthalpies -1184.537233 Eh
Sum of electronic and thermal Free Energies -1184.619760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0896 -0.4871 2.7399 2.7843

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3682 -161.6527 -152.8193 19.1411 5.2518 -3.6875

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