GENERAL INFO

Title: 000007124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 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: -589.726889269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0568 0.9098 0.0001 3.1893

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5220 -67.4533 -77.5364 6.0145 0.0020 -0.0049

JOB |

Energies

Energy Value Units
SCF Done: -589.726871677 Eh
Zero-point correction 0.146262 Eh
Thermal correction to Energy 0.156069 Eh
Thermal correction to Enthalpy 0.157013 Eh
Thermal correction to Gibbs Free Energy 0.110348 Eh
Sum of electronic and zero-point Energies -589.580610 Eh
Sum of electronic and thermal Energies -589.570802 Eh
Sum of electronic and thermal Enthalpies -589.569858 Eh
Sum of electronic and thermal Free Energies -589.616524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0772 0.8382 0.0001 3.1893

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7641 -67.6916 -77.5361 6.1043 0.0024 -0.0048

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