GENERAL INFO

Title: 000090165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109302
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: -671.811021496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4910 5.1373 -0.2239 5.3539

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2232 -87.4146 -93.2425 -14.3696 1.2199 0.0996

JOB |

Energies

Energy Value Units
SCF Done: -671.811021843 Eh
Zero-point correction 0.267164 Eh
Thermal correction to Energy 0.282547 Eh
Thermal correction to Enthalpy 0.283492 Eh
Thermal correction to Gibbs Free Energy 0.223030 Eh
Sum of electronic and zero-point Energies -671.543857 Eh
Sum of electronic and thermal Energies -671.528474 Eh
Sum of electronic and thermal Enthalpies -671.527530 Eh
Sum of electronic and thermal Free Energies -671.587992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4457 -5.1551 -0.0052 5.3540

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2371 -87.6792 -93.2331 -14.8213 -0.0110 -0.0207

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