GENERAL INFO

Title: 000256828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H11NO
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: -402.732476444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3721 0.3101 -0.0711 1.4085

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6251 -54.8517 -53.9255 0.1946 -0.9001 -0.5191

JOB |

Energies

Energy Value Units
SCF Done: -402.732470373 Eh
Zero-point correction 0.170069 Eh
Thermal correction to Energy 0.177825 Eh
Thermal correction to Enthalpy 0.178770 Eh
Thermal correction to Gibbs Free Energy 0.137994 Eh
Sum of electronic and zero-point Energies -402.562401 Eh
Sum of electronic and thermal Energies -402.554645 Eh
Sum of electronic and thermal Enthalpies -402.553701 Eh
Sum of electronic and thermal Free Energies -402.594477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3711 0.3177 0.0528 1.4085

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5504 -54.8467 -53.9551 -0.2200 -0.8822 0.5394

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