GENERAL INFO

Title: 000055656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 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: -761.566652783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0030 -6.7034 0.9140 9.7372

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0907 -109.6887 -100.5014 14.6643 0.7146 1.8434

JOB |

Energies

Energy Value Units
SCF Done: -761.566647022 Eh
Zero-point correction 0.224886 Eh
Thermal correction to Energy 0.238999 Eh
Thermal correction to Enthalpy 0.239943 Eh
Thermal correction to Gibbs Free Energy 0.183484 Eh
Sum of electronic and zero-point Energies -761.341761 Eh
Sum of electronic and thermal Energies -761.327648 Eh
Sum of electronic and thermal Enthalpies -761.326704 Eh
Sum of electronic and thermal Free Energies -761.383163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6755 5.9090 -0.9875 9.7368

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3539 -106.5645 -100.5577 -17.3280 -0.1215 1.8972

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