GENERAL INFO

Title: 000026324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 1 O 3
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: -786.188021948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4021 2.6810 2.5105 3.6949

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6222 -85.3382 -106.0475 10.0179 6.3624 -5.7069

JOB |

Energies

Energy Value Units
SCF Done: -786.188002699 Eh
Zero-point correction 0.298582 Eh
Thermal correction to Energy 0.317188 Eh
Thermal correction to Enthalpy 0.318132 Eh
Thermal correction to Gibbs Free Energy 0.251478 Eh
Sum of electronic and zero-point Energies -785.889421 Eh
Sum of electronic and thermal Energies -785.870815 Eh
Sum of electronic and thermal Enthalpies -785.869871 Eh
Sum of electronic and thermal Free Energies -785.936525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3153 2.8349 2.3486 3.6949

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8437 -87.1375 -105.8023 11.2704 5.5336 -7.3571

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