GENERAL INFO

Title: 000138586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71979
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 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: -673.975496009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0691 -3.6425 0.9200 4.2889

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5720 -107.7865 -90.8957 -2.3333 0.3869 3.6567

JOB |

Energies

Energy Value Units
SCF Done: -673.975446697 Eh
Zero-point correction 0.299442 Eh
Thermal correction to Energy 0.314770 Eh
Thermal correction to Enthalpy 0.315714 Eh
Thermal correction to Gibbs Free Energy 0.255722 Eh
Sum of electronic and zero-point Energies -673.676005 Eh
Sum of electronic and thermal Energies -673.660677 Eh
Sum of electronic and thermal Enthalpies -673.659733 Eh
Sum of electronic and thermal Free Energies -673.719725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9934 -3.7976 0.0092 4.2890

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1583 -108.6703 -90.1477 -1.6520 0.0040 0.0210

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