GENERAL INFO

Title: 000190156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 13 N 1 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: -1124.09099545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6085 4.8461 -0.9352 8.2482

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3995 -139.2822 -148.3566 -10.9066 5.3682 -4.1381

JOB |

Energies

Energy Value Units
SCF Done: -1124.09100490 Eh
Zero-point correction 0.281014 Eh
Thermal correction to Energy 0.299790 Eh
Thermal correction to Enthalpy 0.300734 Eh
Thermal correction to Gibbs Free Energy 0.234596 Eh
Sum of electronic and zero-point Energies -1123.809991 Eh
Sum of electronic and thermal Energies -1123.791215 Eh
Sum of electronic and thermal Enthalpies -1123.790271 Eh
Sum of electronic and thermal Free Energies -1123.856409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6538 -4.8327 0.6347 8.2481

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1440 -138.3608 -148.2386 9.5329 -4.6961 -4.4769

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