GENERAL INFO

Title: 000072896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45371
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: -686.436380053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8003 -5.2546 -0.5410 5.3426

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8941 -85.0082 -100.2191 -4.5067 0.6140 -1.0100

JOB |

Energies

Energy Value Units
SCF Done: -686.436380576 Eh
Zero-point correction 0.221166 Eh
Thermal correction to Energy 0.234870 Eh
Thermal correction to Enthalpy 0.235814 Eh
Thermal correction to Gibbs Free Energy 0.179808 Eh
Sum of electronic and zero-point Energies -686.215215 Eh
Sum of electronic and thermal Energies -686.201510 Eh
Sum of electronic and thermal Enthalpies -686.200566 Eh
Sum of electronic and thermal Free Energies -686.256573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8138 5.2446 -0.6128 5.3426

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9598 -85.2323 -100.2611 -4.1415 -0.5344 0.8766

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