GENERAL INFO

Title: 000067498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41229
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: -399.141379968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8282 2.5712 0.0001 3.8222

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0138 -45.3740 -54.8928 -6.8465 -0.0002 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -399.141379520 Eh
Zero-point correction 0.102106 Eh
Thermal correction to Energy 0.108213 Eh
Thermal correction to Enthalpy 0.109157 Eh
Thermal correction to Gibbs Free Energy 0.071802 Eh
Sum of electronic and zero-point Energies -399.039274 Eh
Sum of electronic and thermal Energies -399.033167 Eh
Sum of electronic and thermal Enthalpies -399.032222 Eh
Sum of electronic and thermal Free Energies -399.069577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7822 2.6209 0.0001 3.8222

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7037 -45.7034 -54.8928 -6.9565 -0.0002 0.0000

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