GENERAL INFO

Title: 000035424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 1 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: -709.853662897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2139 -3.2512 0.8893 4.0327

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7987 -90.9236 -105.1268 -5.6694 9.4649 1.0804

JOB |

Energies

Energy Value Units
SCF Done: -709.853684731 Eh
Zero-point correction 0.272440 Eh
Thermal correction to Energy 0.289110 Eh
Thermal correction to Enthalpy 0.290054 Eh
Thermal correction to Gibbs Free Energy 0.227280 Eh
Sum of electronic and zero-point Energies -709.581245 Eh
Sum of electronic and thermal Energies -709.564575 Eh
Sum of electronic and thermal Enthalpies -709.563631 Eh
Sum of electronic and thermal Free Energies -709.626405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2046 3.0143 -1.5220 4.0327

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7828 -91.3461 -104.8471 3.0000 -10.0494 -1.8006

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