GENERAL INFO

Title: 000144346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77286
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 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: -686.339723649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3631 3.6658 1.4730 4.6035

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9111 -94.7091 -92.2124 2.2285 -3.5326 5.5787

JOB |

Energies

Energy Value Units
SCF Done: -686.339751940 Eh
Zero-point correction 0.217428 Eh
Thermal correction to Energy 0.231327 Eh
Thermal correction to Enthalpy 0.232271 Eh
Thermal correction to Gibbs Free Energy 0.176146 Eh
Sum of electronic and zero-point Energies -686.122324 Eh
Sum of electronic and thermal Energies -686.108425 Eh
Sum of electronic and thermal Enthalpies -686.107481 Eh
Sum of electronic and thermal Free Energies -686.163606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6364 3.7682 -0.1992 4.6032

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8772 -91.3908 -95.8995 -2.3054 -3.3951 -5.5107

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