GENERAL INFO

Title: 000085966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54035
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 31 H 27 N 1 O 1
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: -1325.69494393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3670 -0.7608 0.0547 0.8464

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5499 -175.9566 -204.1031 -4.5963 0.6818 2.6815

JOB |

Energies

Energy Value Units
SCF Done: -1325.69496367 Eh
Zero-point correction 0.484417 Eh
Thermal correction to Energy 0.512907 Eh
Thermal correction to Enthalpy 0.513851 Eh
Thermal correction to Gibbs Free Energy 0.422210 Eh
Sum of electronic and zero-point Energies -1325.210546 Eh
Sum of electronic and thermal Energies -1325.182057 Eh
Sum of electronic and thermal Enthalpies -1325.181113 Eh
Sum of electronic and thermal Free Energies -1325.272754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3658 0.7571 0.0972 0.8465

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3686 -175.7871 -204.3174 -4.3336 -0.7635 -1.1462

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