GENERAL INFO

Title: 000014079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 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: -362.340439615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3418 -4.3949 0.0000 4.9799

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5947 -42.0372 -49.8033 -5.7032 -0.0009 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -362.340451891 Eh
Zero-point correction 0.117835 Eh
Thermal correction to Energy 0.125283 Eh
Thermal correction to Enthalpy 0.126228 Eh
Thermal correction to Gibbs Free Energy 0.085782 Eh
Sum of electronic and zero-point Energies -362.222617 Eh
Sum of electronic and thermal Energies -362.215169 Eh
Sum of electronic and thermal Enthalpies -362.214224 Eh
Sum of electronic and thermal Free Energies -362.254670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2286 -4.4533 0.0000 4.9798

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9504 -42.7636 -49.8034 5.5977 -0.0008 0.0001

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