GENERAL INFO

Title: 000028168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18085
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: -949.737683350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8930 -1.3008 5.4858 5.7082

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5984 -124.0763 -118.8486 26.8241 3.5990 -2.1266

JOB |

Energies

Energy Value Units
SCF Done: -949.737683481 Eh
Zero-point correction 0.236931 Eh
Thermal correction to Energy 0.253920 Eh
Thermal correction to Enthalpy 0.254864 Eh
Thermal correction to Gibbs Free Energy 0.189194 Eh
Sum of electronic and zero-point Energies -949.500753 Eh
Sum of electronic and thermal Energies -949.483764 Eh
Sum of electronic and thermal Enthalpies -949.482819 Eh
Sum of electronic and thermal Free Energies -949.548490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7289 -0.4005 5.6471 5.7080

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2208 -121.9892 -118.4365 28.1051 -0.1356 -0.3458

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