GENERAL INFO

Title: 000022776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16490
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: -686.339921684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9619 -0.4020 -0.3838 1.1109

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1195 -91.5139 -89.1690 3.1355 2.9809 8.6159

JOB |

Energies

Energy Value Units
SCF Done: -686.339937611 Eh
Zero-point correction 0.218029 Eh
Thermal correction to Energy 0.231796 Eh
Thermal correction to Enthalpy 0.232740 Eh
Thermal correction to Gibbs Free Energy 0.176218 Eh
Sum of electronic and zero-point Energies -686.121909 Eh
Sum of electronic and thermal Energies -686.108141 Eh
Sum of electronic and thermal Enthalpies -686.107197 Eh
Sum of electronic and thermal Free Energies -686.163720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9536 0.5692 0.0343 1.1111

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9972 -81.6383 -99.0470 4.3415 -0.0086 -0.0486

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