GENERAL INFO

Title: 000079587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -551.648221234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2880 0.2212 2.1449 5.7107

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8087 -60.0719 -74.0056 -0.2185 -2.9520 -1.3309

JOB |

Energies

Energy Value Units
SCF Done: -551.648219781 Eh
Zero-point correction 0.138053 Eh
Thermal correction to Energy 0.147914 Eh
Thermal correction to Enthalpy 0.148858 Eh
Thermal correction to Gibbs Free Energy 0.101007 Eh
Sum of electronic and zero-point Energies -551.510167 Eh
Sum of electronic and thermal Energies -551.500305 Eh
Sum of electronic and thermal Enthalpies -551.499361 Eh
Sum of electronic and thermal Free Energies -551.547213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2628 0.2887 -2.1981 5.7107

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7578 -60.1519 -73.9783 0.3662 -3.4567 1.7009

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