GENERAL INFO

Title: 000243439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19NO2
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: -672.969396979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1112 -5.6173 -0.5071 5.6412

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3604 -103.2720 -89.9918 -8.0963 -2.3414 0.3177

JOB |

Energies

Energy Value Units
SCF Done: -672.969427844 Eh
Zero-point correction 0.290528 Eh
Thermal correction to Energy 0.306775 Eh
Thermal correction to Enthalpy 0.307719 Eh
Thermal correction to Gibbs Free Energy 0.245301 Eh
Sum of electronic and zero-point Energies -672.678900 Eh
Sum of electronic and thermal Energies -672.662653 Eh
Sum of electronic and thermal Enthalpies -672.661708 Eh
Sum of electronic and thermal Free Energies -672.724126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3652 -5.2232 -2.0994 5.6412

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5208 -104.7338 -92.1233 -6.1222 -3.5823 -5.1552

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