GENERAL INFO

Title: 000007729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 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: -436.214903748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2220 -1.3727 0.1907 5.4028

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1870 -43.7139 -53.4003 -7.5806 0.1244 -0.6302

JOB |

Energies

Energy Value Units
SCF Done: -436.214910575 Eh
Zero-point correction 0.098518 Eh
Thermal correction to Energy 0.105975 Eh
Thermal correction to Enthalpy 0.106919 Eh
Thermal correction to Gibbs Free Energy 0.066556 Eh
Sum of electronic and zero-point Energies -436.116392 Eh
Sum of electronic and thermal Energies -436.108936 Eh
Sum of electronic and thermal Enthalpies -436.107992 Eh
Sum of electronic and thermal Free Energies -436.148355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1329 -1.6859 0.0074 5.4027

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3082 -43.0087 -53.4313 -6.1989 0.0254 -0.0184

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