GENERAL INFO

Title: 000076944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 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: -800.789701429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1252 -0.4879 -0.9941 1.1144

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9798 -94.5629 -105.4465 1.6532 -2.5099 -1.6406

JOB |

Energies

Energy Value Units
SCF Done: -800.789631363 Eh
Zero-point correction 0.252985 Eh
Thermal correction to Energy 0.269253 Eh
Thermal correction to Enthalpy 0.270197 Eh
Thermal correction to Gibbs Free Energy 0.206505 Eh
Sum of electronic and zero-point Energies -800.536646 Eh
Sum of electronic and thermal Energies -800.520379 Eh
Sum of electronic and thermal Enthalpies -800.519434 Eh
Sum of electronic and thermal Free Energies -800.583126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2796 0.4722 0.9695 1.1141

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8396 -94.1447 -105.9229 -1.6084 1.3541 -1.5947

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