GENERAL INFO

Title: 000037584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 N 2 O 2
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: -722.197291600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4013 -2.0001 0.3641 7.6754

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0372 -91.4855 -92.9084 -0.6869 7.7139 -1.4504

JOB |

Energies

Energy Value Units
SCF Done: -722.197318971 Eh
Zero-point correction 0.190540 Eh
Thermal correction to Energy 0.206474 Eh
Thermal correction to Enthalpy 0.207418 Eh
Thermal correction to Gibbs Free Energy 0.146237 Eh
Sum of electronic and zero-point Energies -722.006779 Eh
Sum of electronic and thermal Energies -721.990845 Eh
Sum of electronic and thermal Enthalpies -721.989901 Eh
Sum of electronic and thermal Free Energies -722.051082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6675 -0.2939 -0.1931 7.6756

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6811 -93.1683 -91.4895 -5.7058 5.1462 2.9207

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