GENERAL INFO

Title: 000225437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10N2O2
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: -760.384895751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0727 -3.2264 0.4353 3.4278

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4270 -114.3587 -99.3473 -8.5345 -0.2118 2.4430

JOB |

Energies

Energy Value Units
SCF Done: -760.384896929 Eh
Zero-point correction 0.203105 Eh
Thermal correction to Energy 0.216847 Eh
Thermal correction to Enthalpy 0.217791 Eh
Thermal correction to Gibbs Free Energy 0.160912 Eh
Sum of electronic and zero-point Energies -760.181792 Eh
Sum of electronic and thermal Energies -760.168050 Eh
Sum of electronic and thermal Enthalpies -760.167106 Eh
Sum of electronic and thermal Free Energies -760.223985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1524 -3.2283 0.0070 3.4278

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3333 -114.9885 -98.9472 -6.8181 -1.6450 0.5366

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