GENERAL INFO

Title: 000033064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 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: -688.756637450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5914 -1.1292 -2.8120 6.3598

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0634 -97.2765 -97.8460 1.6790 -10.0196 -0.6658

JOB |

Energies

Energy Value Units
SCF Done: -688.756581483 Eh
Zero-point correction 0.265271 Eh
Thermal correction to Energy 0.278810 Eh
Thermal correction to Enthalpy 0.279755 Eh
Thermal correction to Gibbs Free Energy 0.223931 Eh
Sum of electronic and zero-point Energies -688.491311 Eh
Sum of electronic and thermal Energies -688.477771 Eh
Sum of electronic and thermal Enthalpies -688.476827 Eh
Sum of electronic and thermal Free Energies -688.532651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4797 -3.2138 0.2906 6.3592

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6707 -98.2133 -97.5646 -8.4654 -0.1752 0.4453

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