GENERAL INFO

Title: 000207780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 N 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: -790.246125940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8618 -1.1107 -0.5005 1.4922

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0382 -113.0324 -117.6455 1.4132 -3.7047 -3.8885

JOB |

Energies

Energy Value Units
SCF Done: -790.246178123 Eh
Zero-point correction 0.346531 Eh
Thermal correction to Energy 0.364246 Eh
Thermal correction to Enthalpy 0.365190 Eh
Thermal correction to Gibbs Free Energy 0.298491 Eh
Sum of electronic and zero-point Energies -789.899647 Eh
Sum of electronic and thermal Energies -789.881932 Eh
Sum of electronic and thermal Enthalpies -789.880988 Eh
Sum of electronic and thermal Free Energies -789.947687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7673 1.1554 0.5506 1.4923

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9021 -112.8617 -118.0971 -1.7003 3.0169 -3.9804

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