GENERAL INFO

Title: 000036885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -651.124624382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3540 -4.6990 -0.8259 5.8320

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2309 -57.0222 -85.8334 -5.6184 11.6459 -2.6198

JOB |

Energies

Energy Value Units
SCF Done: -651.124595486 Eh
Zero-point correction 0.272034 Eh
Thermal correction to Energy 0.286660 Eh
Thermal correction to Enthalpy 0.287604 Eh
Thermal correction to Gibbs Free Energy 0.229039 Eh
Sum of electronic and zero-point Energies -650.852562 Eh
Sum of electronic and thermal Energies -650.837935 Eh
Sum of electronic and thermal Enthalpies -650.836991 Eh
Sum of electronic and thermal Free Energies -650.895557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4796 -4.5658 -0.6013 6.4245

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8979 -58.4872 -86.1917 -5.4443 9.3611 -5.6114

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