GENERAL INFO

Title: 000189388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113950
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: -760.276112388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0964 -3.8288 -1.1354 3.9947

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0219 -99.2086 -104.0220 0.0204 -1.4753 -4.2170

JOB |

Energies

Energy Value Units
SCF Done: -760.276117985 Eh
Zero-point correction 0.201680 Eh
Thermal correction to Energy 0.214865 Eh
Thermal correction to Enthalpy 0.215809 Eh
Thermal correction to Gibbs Free Energy 0.162165 Eh
Sum of electronic and zero-point Energies -760.074438 Eh
Sum of electronic and thermal Energies -760.061253 Eh
Sum of electronic and thermal Enthalpies -760.060309 Eh
Sum of electronic and thermal Free Energies -760.113953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1685 -3.8886 -0.8990 3.9947

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1992 -98.9651 -103.1724 -0.2515 -2.4960 -4.0464

Report data Creative Commons License
This HTML file Creative Commons License