GENERAL INFO

Title: 000152450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 N 1 O 4
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: -817.217092989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3225 -1.4710 0.8216 7.5138

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7937 -98.0143 -94.4129 4.9929 13.7146 -1.8696

JOB |

Energies

Energy Value Units
SCF Done: -817.217125332 Eh
Zero-point correction 0.186288 Eh
Thermal correction to Energy 0.200400 Eh
Thermal correction to Enthalpy 0.201345 Eh
Thermal correction to Gibbs Free Energy 0.143408 Eh
Sum of electronic and zero-point Energies -817.030837 Eh
Sum of electronic and thermal Energies -817.016725 Eh
Sum of electronic and thermal Enthalpies -817.015781 Eh
Sum of electronic and thermal Free Energies -817.073717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2506 1.6032 -1.1499 7.5142

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4554 -98.8353 -93.5204 -7.1110 -12.3806 -1.6445

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