GENERAL INFO

Title: 000225376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134684
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13NO
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: -442.064988533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1651 -2.0196 0.3684 4.6436

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4566 -55.7822 -58.4965 3.7111 -0.8494 2.6300

JOB |

Energies

Energy Value Units
SCF Done: -442.064985098 Eh
Zero-point correction 0.201785 Eh
Thermal correction to Energy 0.210157 Eh
Thermal correction to Enthalpy 0.211101 Eh
Thermal correction to Gibbs Free Energy 0.168958 Eh
Sum of electronic and zero-point Energies -441.863200 Eh
Sum of electronic and thermal Energies -441.854828 Eh
Sum of electronic and thermal Enthalpies -441.853884 Eh
Sum of electronic and thermal Free Energies -441.896028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1683 2.0250 0.2952 4.6435

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8037 -55.7202 -58.5228 3.8799 0.4685 -2.4514

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