GENERAL INFO

Title: 000034429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14 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: -1141.27786989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5173 -5.1402 1.5558 5.5807

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8121 -148.7355 -145.9452 -11.5760 -4.5258 3.9133

JOB |

Energies

Energy Value Units
SCF Done: -1141.27785231 Eh
Zero-point correction 0.286681 Eh
Thermal correction to Energy 0.307876 Eh
Thermal correction to Enthalpy 0.308820 Eh
Thermal correction to Gibbs Free Energy 0.233342 Eh
Sum of electronic and zero-point Energies -1140.991171 Eh
Sum of electronic and thermal Energies -1140.969976 Eh
Sum of electronic and thermal Enthalpies -1140.969032 Eh
Sum of electronic and thermal Free Energies -1141.044510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0696 -5.2876 1.4286 5.5806

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9808 -146.0510 -145.7202 -15.9389 -3.8484 3.7094

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