GENERAL INFO

Title: 000076772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48525
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: -362.359846246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1136 -1.0551 -0.0003 5.2213

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6768 -41.8914 -49.5368 -8.5981 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -362.359840095 Eh
Zero-point correction 0.118845 Eh
Thermal correction to Energy 0.125888 Eh
Thermal correction to Enthalpy 0.126832 Eh
Thermal correction to Gibbs Free Energy 0.087606 Eh
Sum of electronic and zero-point Energies -362.240995 Eh
Sum of electronic and thermal Energies -362.233952 Eh
Sum of electronic and thermal Enthalpies -362.233008 Eh
Sum of electronic and thermal Free Energies -362.272234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0629 1.2767 0.0003 5.2214

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5883 -42.5385 -49.5368 8.8002 -0.0001 0.0000

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