GENERAL INFO

Title: 000148187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 N 1 O 1
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: -476.447419847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9325 -3.1906 1.6328 3.7034

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6355 -60.7106 -67.9686 -0.2915 6.6693 2.9369

JOB |

Energies

Energy Value Units
SCF Done: -476.447421634 Eh
Zero-point correction 0.136088 Eh
Thermal correction to Energy 0.143840 Eh
Thermal correction to Enthalpy 0.144784 Eh
Thermal correction to Gibbs Free Energy 0.103581 Eh
Sum of electronic and zero-point Energies -476.311334 Eh
Sum of electronic and thermal Energies -476.303582 Eh
Sum of electronic and thermal Enthalpies -476.302638 Eh
Sum of electronic and thermal Free Energies -476.343840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8773 3.1201 -1.7916 3.7033

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5239 -60.5610 -68.3173 -0.2491 -6.5141 2.7190

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