GENERAL INFO

Title: 000039286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26402
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: -881.464997439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2597 -2.1239 -2.4802 3.4999

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2635 -123.1075 -125.2904 -3.0227 -4.3199 -4.2660

JOB |

Energies

Energy Value Units
SCF Done: -881.465019311 Eh
Zero-point correction 0.337882 Eh
Thermal correction to Energy 0.357180 Eh
Thermal correction to Enthalpy 0.358124 Eh
Thermal correction to Gibbs Free Energy 0.287514 Eh
Sum of electronic and zero-point Energies -881.127137 Eh
Sum of electronic and thermal Energies -881.107840 Eh
Sum of electronic and thermal Enthalpies -881.106895 Eh
Sum of electronic and thermal Free Energies -881.177506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2214 2.3872 2.2496 3.5002

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8114 -123.9906 -124.4174 3.1856 3.7938 -4.4267

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