GENERAL INFO

Title: 000269754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13NO
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: -480.100644556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6630 -2.9382 -0.3379 5.5218

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2986 -61.7018 -67.9091 -9.3546 0.5424 -1.5816

JOB |

Energies

Energy Value Units
SCF Done: -480.100634447 Eh
Zero-point correction 0.200874 Eh
Thermal correction to Energy 0.210803 Eh
Thermal correction to Enthalpy 0.211747 Eh
Thermal correction to Gibbs Free Energy 0.165100 Eh
Sum of electronic and zero-point Energies -479.899760 Eh
Sum of electronic and thermal Energies -479.889831 Eh
Sum of electronic and thermal Enthalpies -479.888887 Eh
Sum of electronic and thermal Free Energies -479.935535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2561 -1.6658 0.3006 5.5219

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1397 -57.6570 -68.1091 5.8907 -0.1101 0.0903

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