GENERAL INFO

Title: 000156061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94696
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: -673.943732928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0207 -1.1872 0.4636 1.6328

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5161 -95.9768 -91.9978 -3.1812 0.2727 -1.8571

JOB |

Energies

Energy Value Units
SCF Done: -673.943718720 Eh
Zero-point correction 0.298929 Eh
Thermal correction to Energy 0.314326 Eh
Thermal correction to Enthalpy 0.315271 Eh
Thermal correction to Gibbs Free Energy 0.254624 Eh
Sum of electronic and zero-point Energies -673.644790 Eh
Sum of electronic and thermal Energies -673.629392 Eh
Sum of electronic and thermal Enthalpies -673.628448 Eh
Sum of electronic and thermal Free Energies -673.689094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0069 -1.2837 0.0828 1.6335

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6058 -93.9275 -94.1970 -2.5335 -0.2916 -3.1108

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