GENERAL INFO

Title: 000072897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 N 1 O 3
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: -740.900876172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6104 2.0000 0.0009 6.9064

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2405 -83.6749 -94.0114 -2.3283 -0.0063 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -740.900876259 Eh
Zero-point correction 0.162387 Eh
Thermal correction to Energy 0.173814 Eh
Thermal correction to Enthalpy 0.174758 Eh
Thermal correction to Gibbs Free Energy 0.124332 Eh
Sum of electronic and zero-point Energies -740.738490 Eh
Sum of electronic and thermal Energies -740.727062 Eh
Sum of electronic and thermal Enthalpies -740.726118 Eh
Sum of electronic and thermal Free Energies -740.776545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6100 2.0014 -0.0009 6.9064

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1996 -83.6359 -94.0114 2.1090 -0.0059 0.0011

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