GENERAL INFO

Title: 000135353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 N 3 O 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: -1010.67673295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6224 -0.8732 -0.0701 2.7649

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6757 -123.4063 -139.3376 -5.9667 -0.1788 2.3242

JOB |

Energies

Energy Value Units
SCF Done: -1010.67672913 Eh
Zero-point correction 0.335448 Eh
Thermal correction to Energy 0.356737 Eh
Thermal correction to Enthalpy 0.357681 Eh
Thermal correction to Gibbs Free Energy 0.283868 Eh
Sum of electronic and zero-point Energies -1010.341281 Eh
Sum of electronic and thermal Energies -1010.319993 Eh
Sum of electronic and thermal Enthalpies -1010.319048 Eh
Sum of electronic and thermal Free Energies -1010.392861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6279 0.8572 0.0582 2.7648

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2000 -123.4479 -139.3473 6.1764 0.2825 2.3035

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