GENERAL INFO

Title: 000210148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122528
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: -881.474717373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1609 -1.6726 -5.0225 5.7178

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3500 -120.8585 -125.8167 0.9489 -9.4602 0.3812

JOB |

Energies

Energy Value Units
SCF Done: -881.474737336 Eh
Zero-point correction 0.339791 Eh
Thermal correction to Energy 0.358330 Eh
Thermal correction to Enthalpy 0.359274 Eh
Thermal correction to Gibbs Free Energy 0.290809 Eh
Sum of electronic and zero-point Energies -881.134946 Eh
Sum of electronic and thermal Energies -881.116407 Eh
Sum of electronic and thermal Enthalpies -881.115463 Eh
Sum of electronic and thermal Free Energies -881.183928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9563 1.8793 -5.0333 5.7178

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0089 -121.0964 -126.5845 0.3329 9.6990 0.4577

Report data Creative Commons License
This HTML file Creative Commons License