GENERAL INFO

Title: 000025760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 9 N 1 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: -819.191755362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4085 -3.0093 0.0010 6.1893

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9308 -94.3515 -113.0288 -11.0037 0.0066 0.0026

JOB |

Energies

Energy Value Units
SCF Done: -819.191754840 Eh
Zero-point correction 0.204761 Eh
Thermal correction to Energy 0.217941 Eh
Thermal correction to Enthalpy 0.218886 Eh
Thermal correction to Gibbs Free Energy 0.164681 Eh
Sum of electronic and zero-point Energies -818.986994 Eh
Sum of electronic and thermal Energies -818.973813 Eh
Sum of electronic and thermal Enthalpies -818.972869 Eh
Sum of electronic and thermal Free Energies -819.027074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4187 2.9907 -0.0010 6.1893

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2223 -94.1039 -113.0288 10.5468 -0.0061 0.0023

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