GENERAL INFO

Title: 000036769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 1 O 1
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: -596.639004670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6909 1.1148 0.2711 2.0434

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3752 -85.0944 -84.3466 -2.6136 -3.7203 -1.2425

JOB |

Energies

Energy Value Units
SCF Done: -596.639028328 Eh
Zero-point correction 0.264125 Eh
Thermal correction to Energy 0.278444 Eh
Thermal correction to Enthalpy 0.279388 Eh
Thermal correction to Gibbs Free Energy 0.221065 Eh
Sum of electronic and zero-point Energies -596.374903 Eh
Sum of electronic and thermal Energies -596.360585 Eh
Sum of electronic and thermal Enthalpies -596.359641 Eh
Sum of electronic and thermal Free Energies -596.417964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6908 1.1365 0.1547 2.0432

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9903 -85.8036 -83.6596 3.9790 -2.1540 0.5384

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