GENERAL INFO

Title: 000081896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 1 O 2
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: -671.770138613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3048 -1.9857 -1.9991 3.1051

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6031 -96.5028 -95.3838 2.4354 -3.1591 -9.2194

JOB |

Energies

Energy Value Units
SCF Done: -671.770028138 Eh
Zero-point correction 0.267651 Eh
Thermal correction to Energy 0.282571 Eh
Thermal correction to Enthalpy 0.283515 Eh
Thermal correction to Gibbs Free Energy 0.225169 Eh
Sum of electronic and zero-point Energies -671.502377 Eh
Sum of electronic and thermal Energies -671.487457 Eh
Sum of electronic and thermal Enthalpies -671.486513 Eh
Sum of electronic and thermal Free Energies -671.544859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7479 -2.5622 -0.1430 3.1049

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6865 -105.3612 -87.4016 5.6266 -2.5978 -0.6424

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