GENERAL INFO

Title: 000069145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42636
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: -686.425675757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2886 -4.4269 1.7031 4.9151

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6165 -88.9451 -93.2775 3.3310 -11.1401 -2.2474

JOB |

Energies

Energy Value Units
SCF Done: -686.425676217 Eh
Zero-point correction 0.220357 Eh
Thermal correction to Energy 0.234485 Eh
Thermal correction to Enthalpy 0.235429 Eh
Thermal correction to Gibbs Free Energy 0.179417 Eh
Sum of electronic and zero-point Energies -686.205319 Eh
Sum of electronic and thermal Energies -686.191191 Eh
Sum of electronic and thermal Enthalpies -686.190247 Eh
Sum of electronic and thermal Free Energies -686.246259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8941 4.7112 -1.0780 4.9150

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3278 -90.0687 -95.1524 5.9173 4.2799 -1.5061

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