GENERAL INFO

Title: 000291446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H15NO
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: -405.199349469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3211 2.7102 2.5522 3.9503

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0095 -57.5782 -57.0245 7.2903 4.0950 -1.1163

JOB |

Energies

Energy Value Units
SCF Done: -405.199308465 Eh
Zero-point correction 0.211636 Eh
Thermal correction to Energy 0.223427 Eh
Thermal correction to Enthalpy 0.224371 Eh
Thermal correction to Gibbs Free Energy 0.172851 Eh
Sum of electronic and zero-point Energies -404.987673 Eh
Sum of electronic and thermal Energies -404.975881 Eh
Sum of electronic and thermal Enthalpies -404.974937 Eh
Sum of electronic and thermal Free Energies -405.026458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2265 2.6246 2.6855 3.9503

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8735 -57.6911 -57.6115 7.3451 4.6279 -1.5585

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