GENERAL INFO

Title: 000260386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159540
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17NO2
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: -671.772994320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5157 -4.0428 -0.5582 4.1136

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3776 -95.1318 -96.4600 -7.9539 1.6807 -6.1747

JOB |

Energies

Energy Value Units
SCF Done: -671.772979723 Eh
Zero-point correction 0.269030 Eh
Thermal correction to Energy 0.283839 Eh
Thermal correction to Enthalpy 0.284783 Eh
Thermal correction to Gibbs Free Energy 0.224637 Eh
Sum of electronic and zero-point Energies -671.503950 Eh
Sum of electronic and thermal Energies -671.489141 Eh
Sum of electronic and thermal Enthalpies -671.488197 Eh
Sum of electronic and thermal Free Energies -671.548342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5174 -3.9001 -1.1992 4.1130

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9318 -101.7594 -93.0949 7.7984 2.7696 2.6206

Report data Creative Commons License
This HTML file Creative Commons License