GENERAL INFO

Title: 000087215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 29 H 22 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1246.38388962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6423 -0.0739 1.7148 1.8326

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0322 -127.2602 -159.1660 0.3537 1.5560 6.0941

JOB |

Energies

Energy Value Units
SCF Done: -1246.38387049 Eh
Zero-point correction 0.420522 Eh
Thermal correction to Energy 0.445506 Eh
Thermal correction to Enthalpy 0.446450 Eh
Thermal correction to Gibbs Free Energy 0.363189 Eh
Sum of electronic and zero-point Energies -1245.963348 Eh
Sum of electronic and thermal Energies -1245.938365 Eh
Sum of electronic and thermal Enthalpies -1245.937420 Eh
Sum of electronic and thermal Free Energies -1246.020682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0563 0.0530 1.6868 1.9910

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2383 -126.5045 -159.5924 0.4057 4.3877 3.5888

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