GENERAL INFO

Title: 000025299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 12 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: -951.736355254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0014 0.0006 5.6972 5.6972

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4762 -165.9887 -126.0422 24.5460 0.0007 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -951.736348488 Eh
Zero-point correction 0.247123 Eh
Thermal correction to Energy 0.266891 Eh
Thermal correction to Enthalpy 0.267835 Eh
Thermal correction to Gibbs Free Energy 0.194566 Eh
Sum of electronic and zero-point Energies -951.489225 Eh
Sum of electronic and thermal Energies -951.469458 Eh
Sum of electronic and thermal Enthalpies -951.468513 Eh
Sum of electronic and thermal Free Energies -951.541782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 -0.0007 5.6972 5.6972

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0048 -166.4605 -124.6928 23.9427 0.0001 0.0008

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