GENERAL INFO

Title: 000272725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H15NO2
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: -480.328414143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1602 -0.6382 1.9745 2.3774

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4500 -63.9061 -66.8482 -4.6487 2.7151 -1.1239

JOB |

Energies

Energy Value Units
SCF Done: -480.328373791 Eh
Zero-point correction 0.214969 Eh
Thermal correction to Energy 0.227813 Eh
Thermal correction to Enthalpy 0.228757 Eh
Thermal correction to Gibbs Free Energy 0.175889 Eh
Sum of electronic and zero-point Energies -480.113405 Eh
Sum of electronic and thermal Energies -480.100561 Eh
Sum of electronic and thermal Enthalpies -480.099617 Eh
Sum of electronic and thermal Free Energies -480.152484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1715 0.9986 -1.8117 2.3773

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2703 -64.1477 -66.5594 4.6847 -2.3802 -0.8103

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