GENERAL INFO

Title: 000028206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18027
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -743.079980559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7115 -0.0424 0.0011 6.7116

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2691 -84.5054 -101.9357 0.4375 0.0069 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -743.079981355 Eh
Zero-point correction 0.192794 Eh
Thermal correction to Energy 0.205081 Eh
Thermal correction to Enthalpy 0.206025 Eh
Thermal correction to Gibbs Free Energy 0.153638 Eh
Sum of electronic and zero-point Energies -742.887188 Eh
Sum of electronic and thermal Energies -742.874901 Eh
Sum of electronic and thermal Enthalpies -742.873957 Eh
Sum of electronic and thermal Free Energies -742.926344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7113 -0.0609 0.0011 6.7116

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1526 -84.5043 -101.9357 0.2976 0.0068 -0.0001

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