GENERAL INFO

Title: 000004284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1404
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: -596.663990386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1838 3.1953 -2.9709 4.3670

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3599 -85.5154 -87.4025 -2.7495 3.3129 7.4869

JOB |

Energies

Energy Value Units
SCF Done: -596.663994872 Eh
Zero-point correction 0.262382 Eh
Thermal correction to Energy 0.276029 Eh
Thermal correction to Enthalpy 0.276973 Eh
Thermal correction to Gibbs Free Energy 0.221576 Eh
Sum of electronic and zero-point Energies -596.401613 Eh
Sum of electronic and thermal Energies -596.387966 Eh
Sum of electronic and thermal Enthalpies -596.387022 Eh
Sum of electronic and thermal Free Energies -596.442419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1174 3.0985 -3.0748 4.3668

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1964 -85.5222 -88.1405 -2.1672 2.7466 7.7680

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