GENERAL INFO

Title: 000070740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 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: -399.144565865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6854 -0.6201 -0.3864 4.7421

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6962 -46.4169 -54.6337 -3.6399 -0.6918 0.5102

JOB |

Energies

Energy Value Units
SCF Done: -399.144546310 Eh
Zero-point correction 0.100464 Eh
Thermal correction to Energy 0.107796 Eh
Thermal correction to Enthalpy 0.108740 Eh
Thermal correction to Gibbs Free Energy 0.068123 Eh
Sum of electronic and zero-point Energies -399.044082 Eh
Sum of electronic and thermal Energies -399.036751 Eh
Sum of electronic and thermal Enthalpies -399.035807 Eh
Sum of electronic and thermal Free Energies -399.076423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7282 -0.3598 0.0001 4.7419

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2470 -45.9811 -54.6329 -2.8125 -0.0008 0.0001

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