GENERAL INFO

Title: 000188420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 N 2
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: -689.720040162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9893 0.0382 0.0244 0.9903

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3142 -91.5218 -106.6257 -0.1601 -0.9410 1.0640

JOB |

Energies

Energy Value Units
SCF Done: -689.719991831 Eh
Zero-point correction 0.269480 Eh
Thermal correction to Energy 0.285125 Eh
Thermal correction to Enthalpy 0.286070 Eh
Thermal correction to Gibbs Free Energy 0.224371 Eh
Sum of electronic and zero-point Energies -689.450512 Eh
Sum of electronic and thermal Energies -689.434866 Eh
Sum of electronic and thermal Enthalpies -689.433922 Eh
Sum of electronic and thermal Free Energies -689.495621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9882 -0.0668 0.0059 0.9905

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6153 -91.4216 -106.7263 0.6759 0.0206 0.1115

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