GENERAL INFO

Title: 000069921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -801.943654727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0025 0.0019 1.6996 1.6996

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8798 -94.3900 -104.6324 17.9779 -0.0081 -0.0029

JOB |

Energies

Energy Value Units
SCF Done: -801.943622831 Eh
Zero-point correction 0.273772 Eh
Thermal correction to Energy 0.290976 Eh
Thermal correction to Enthalpy 0.291920 Eh
Thermal correction to Gibbs Free Energy 0.226589 Eh
Sum of electronic and zero-point Energies -801.669851 Eh
Sum of electronic and thermal Energies -801.652647 Eh
Sum of electronic and thermal Enthalpies -801.651702 Eh
Sum of electronic and thermal Free Energies -801.717034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0023 0.0027 -1.6995 1.6995

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2289 -102.0424 -104.2776 -13.8535 -0.0050 -0.0018

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