GENERAL INFO

Title: 000144158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 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: -614.830329721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6078 -0.0961 0.4414 3.6360

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4999 -79.9531 -95.3947 -0.0290 -0.9848 -0.4889

JOB |

Energies

Energy Value Units
SCF Done: -614.830348176 Eh
Zero-point correction 0.283050 Eh
Thermal correction to Energy 0.297121 Eh
Thermal correction to Enthalpy 0.298066 Eh
Thermal correction to Gibbs Free Energy 0.242719 Eh
Sum of electronic and zero-point Energies -614.547298 Eh
Sum of electronic and thermal Energies -614.533227 Eh
Sum of electronic and thermal Enthalpies -614.532283 Eh
Sum of electronic and thermal Free Energies -614.587629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5997 0.1142 0.4992 3.6359

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3618 -79.9554 -95.4016 0.0542 0.8928 0.5112

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