GENERAL INFO

Title: 000082263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52405
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: -740.964822143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9024 0.0003 -1.4487 6.0775

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7312 -91.2619 -92.3410 -0.0012 7.0149 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -740.964822086 Eh
Zero-point correction 0.161660 Eh
Thermal correction to Energy 0.173009 Eh
Thermal correction to Enthalpy 0.173954 Eh
Thermal correction to Gibbs Free Energy 0.124348 Eh
Sum of electronic and zero-point Energies -740.803162 Eh
Sum of electronic and thermal Energies -740.791813 Eh
Sum of electronic and thermal Enthalpies -740.790869 Eh
Sum of electronic and thermal Free Energies -740.840474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8886 -0.0002 1.5035 6.0775

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6669 -91.2618 -92.5067 0.0008 -6.8944 -0.0001

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