GENERAL INFO

Title: 000238247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H23NO2
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: -675.357719717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2783 0.7298 1.7374 2.2771

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9804 -89.7807 -94.1106 -2.8882 -1.3391 2.6200

JOB |

Energies

Energy Value Units
SCF Done: -675.357727370 Eh
Zero-point correction 0.335160 Eh
Thermal correction to Energy 0.351685 Eh
Thermal correction to Enthalpy 0.352630 Eh
Thermal correction to Gibbs Free Energy 0.293230 Eh
Sum of electronic and zero-point Energies -675.022567 Eh
Sum of electronic and thermal Energies -675.006042 Eh
Sum of electronic and thermal Enthalpies -675.005098 Eh
Sum of electronic and thermal Free Energies -675.064497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2991 -0.6740 1.7441 2.2768

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6166 -90.0126 -94.2282 -2.8734 1.5234 -2.5630

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