GENERAL INFO

Title: 000065303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 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: -949.892221794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 -0.0014 0.9943 0.9943

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7890 -125.3276 -105.9199 7.9838 -0.0145 0.0067

JOB |

Energies

Energy Value Units
SCF Done: -949.892214217 Eh
Zero-point correction 0.236507 Eh
Thermal correction to Energy 0.254466 Eh
Thermal correction to Enthalpy 0.255410 Eh
Thermal correction to Gibbs Free Energy 0.188228 Eh
Sum of electronic and zero-point Energies -949.655707 Eh
Sum of electronic and thermal Energies -949.637749 Eh
Sum of electronic and thermal Enthalpies -949.636805 Eh
Sum of electronic and thermal Free Energies -949.703986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0014 0.0027 0.9943 0.9943

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6321 -125.4847 -106.1522 7.3084 0.0065 0.0161

Report data Creative Commons License
This HTML file Creative Commons License