GENERAL INFO

Title: 000060361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45642
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: -801.980890245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 0.0006 0.0048 0.0049

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3148 -94.5202 -115.5038 -7.4763 -0.2242 0.6370

JOB |

Energies

Energy Value Units
SCF Done: -801.980884423 Eh
Zero-point correction 0.273675 Eh
Thermal correction to Energy 0.291311 Eh
Thermal correction to Enthalpy 0.292255 Eh
Thermal correction to Gibbs Free Energy 0.226535 Eh
Sum of electronic and zero-point Energies -801.707209 Eh
Sum of electronic and thermal Energies -801.689574 Eh
Sum of electronic and thermal Enthalpies -801.688630 Eh
Sum of electronic and thermal Free Energies -801.754350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 0.0008 -0.0048 0.0049

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2564 -94.5599 -115.5223 7.2831 -0.0011 0.0163

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