GENERAL INFO

Title: 000116119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 N 2 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: -881.458603153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2176 2.7471 -0.6884 3.5969

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3252 -125.1647 -115.0128 13.3786 -3.7192 0.8329

JOB |

Energies

Energy Value Units
SCF Done: -881.458565878 Eh
Zero-point correction 0.340319 Eh
Thermal correction to Energy 0.358428 Eh
Thermal correction to Enthalpy 0.359372 Eh
Thermal correction to Gibbs Free Energy 0.291497 Eh
Sum of electronic and zero-point Energies -881.118247 Eh
Sum of electronic and thermal Energies -881.100138 Eh
Sum of electronic and thermal Enthalpies -881.099194 Eh
Sum of electronic and thermal Free Energies -881.167069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2352 -2.8179 0.0589 3.5972

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6367 -124.4631 -115.2865 13.8422 0.0205 1.9111

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