GENERAL INFO

Title: 000226198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134030
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: -405.195941675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8214 -0.2138 -3.6824 3.7790

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1941 -57.5534 -59.0325 0.0799 -3.6635 -0.0825

JOB |

Energies

Energy Value Units
SCF Done: -405.195942145 Eh
Zero-point correction 0.212211 Eh
Thermal correction to Energy 0.223907 Eh
Thermal correction to Enthalpy 0.224852 Eh
Thermal correction to Gibbs Free Energy 0.174323 Eh
Sum of electronic and zero-point Energies -404.983731 Eh
Sum of electronic and thermal Energies -404.972035 Eh
Sum of electronic and thermal Enthalpies -404.971091 Eh
Sum of electronic and thermal Free Energies -405.021619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8668 -0.0938 -3.6770 3.7790

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0966 -57.5533 -59.2241 -0.2418 -3.5159 0.1470

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