GENERAL INFO

Title: 000009228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8180
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: -399.186246750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3106 -0.9801 -0.0001 1.6365

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.7514 -51.0997 -54.6344 2.1339 0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -399.186247546 Eh
Zero-point correction 0.102858 Eh
Thermal correction to Energy 0.108856 Eh
Thermal correction to Enthalpy 0.109800 Eh
Thermal correction to Gibbs Free Energy 0.072652 Eh
Sum of electronic and zero-point Energies -399.083389 Eh
Sum of electronic and thermal Energies -399.077391 Eh
Sum of electronic and thermal Enthalpies -399.076447 Eh
Sum of electronic and thermal Free Energies -399.113596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2875 -1.0102 0.0001 1.6365

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.6381 -51.2437 -54.6344 -1.9621 0.0001 0.0001

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