GENERAL INFO

Title: 000186439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 N 2 O 4
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: -986.611859010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1962 -3.5607 0.0973 8.9367

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8577 -108.8982 -128.0736 -8.6312 -1.2006 2.5137

JOB |

Energies

Energy Value Units
SCF Done: -986.611857339 Eh
Zero-point correction 0.220262 Eh
Thermal correction to Energy 0.237257 Eh
Thermal correction to Enthalpy 0.238201 Eh
Thermal correction to Gibbs Free Energy 0.175006 Eh
Sum of electronic and zero-point Energies -986.391595 Eh
Sum of electronic and thermal Energies -986.374601 Eh
Sum of electronic and thermal Enthalpies -986.373656 Eh
Sum of electronic and thermal Free Energies -986.436851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1618 3.6394 -0.0505 8.9366

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6892 -109.4832 -127.7051 -8.3413 1.7799 -3.5941

Report data Creative Commons License
This HTML file Creative Commons License