GENERAL INFO

Title: 000014610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -760.313060917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8040 -0.2218 0.0015 10.8063

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6726 -85.6124 -102.1214 5.9669 -0.0180 -0.0021

JOB |

Energies

Energy Value Units
SCF Done: -760.313059833 Eh
Zero-point correction 0.202710 Eh
Thermal correction to Energy 0.216035 Eh
Thermal correction to Enthalpy 0.216979 Eh
Thermal correction to Gibbs Free Energy 0.162754 Eh
Sum of electronic and zero-point Energies -760.110350 Eh
Sum of electronic and thermal Energies -760.097025 Eh
Sum of electronic and thermal Enthalpies -760.096081 Eh
Sum of electronic and thermal Free Energies -760.150306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8048 -0.1808 0.0015 10.8063

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3185 -85.6646 -102.1214 5.8374 -0.0165 -0.0019

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