GENERAL INFO

Title: 000259159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12N2O
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: -686.368806153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9807 -0.8471 -0.0736 1.2980

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2529 -80.8535 -98.8683 -2.4370 -0.0392 1.2833

JOB |

Energies

Energy Value Units
SCF Done: -686.368783080 Eh
Zero-point correction 0.217793 Eh
Thermal correction to Energy 0.230960 Eh
Thermal correction to Enthalpy 0.231904 Eh
Thermal correction to Gibbs Free Energy 0.176423 Eh
Sum of electronic and zero-point Energies -686.150990 Eh
Sum of electronic and thermal Energies -686.137823 Eh
Sum of electronic and thermal Enthalpies -686.136879 Eh
Sum of electronic and thermal Free Energies -686.192360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0054 -0.8209 0.0007 1.2980

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5845 -80.6649 -98.9601 2.4606 -0.0065 -0.0034

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