GENERAL INFO

Title: 000000896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 N 2 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: -763.961328136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8980 -2.0904 -1.2034 4.5839

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9218 -83.1784 -99.8105 11.0773 2.2569 3.0578

JOB |

Energies

Energy Value Units
SCF Done: -763.961316415 Eh
Zero-point correction 0.268973 Eh
Thermal correction to Energy 0.285545 Eh
Thermal correction to Enthalpy 0.286489 Eh
Thermal correction to Gibbs Free Energy 0.223448 Eh
Sum of electronic and zero-point Energies -763.692343 Eh
Sum of electronic and thermal Energies -763.675771 Eh
Sum of electronic and thermal Enthalpies -763.674827 Eh
Sum of electronic and thermal Free Energies -763.737869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7828 -2.1896 -1.3819 4.5840

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6822 -82.5277 -99.6994 10.1956 1.4750 3.6664

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