GENERAL INFO

Title: 000153176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 24 N 4 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: -1448.97048706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -5.7628 0.0001 5.7628

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6515 -160.8200 -197.4819 0.0005 -23.2467 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1448.97048066 Eh
Zero-point correction 0.456663 Eh
Thermal correction to Energy 0.484831 Eh
Thermal correction to Enthalpy 0.485775 Eh
Thermal correction to Gibbs Free Energy 0.391686 Eh
Sum of electronic and zero-point Energies -1448.513818 Eh
Sum of electronic and thermal Energies -1448.485649 Eh
Sum of electronic and thermal Enthalpies -1448.484705 Eh
Sum of electronic and thermal Free Energies -1448.578795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -5.7628 0.0001 5.7628

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.1097 -161.5530 -197.0234 0.0005 -23.5539 0.0008

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