GENERAL INFO

Title: 000069083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -664.776099605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6944 -0.0478 0.1456 7.6959

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0065 -68.1906 -83.5205 -4.3449 0.5678 -2.7510

JOB |

Energies

Energy Value Units
SCF Done: -664.776107731 Eh
Zero-point correction 0.149283 Eh
Thermal correction to Energy 0.160299 Eh
Thermal correction to Enthalpy 0.161243 Eh
Thermal correction to Gibbs Free Energy 0.111717 Eh
Sum of electronic and zero-point Energies -664.626825 Eh
Sum of electronic and thermal Energies -664.615809 Eh
Sum of electronic and thermal Enthalpies -664.614865 Eh
Sum of electronic and thermal Free Energies -664.664391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6941 0.0155 -0.1653 7.6959

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6281 -68.2658 -83.5214 4.3111 0.4210 2.7624

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