GENERAL INFO

Title: 000020760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 9 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: -931.528799255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4505 -0.5662 -0.0619 0.7262

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1605 -115.3626 -114.2902 5.1158 -0.0437 -5.2312

JOB |

Energies

Energy Value Units
SCF Done: -931.528798156 Eh
Zero-point correction 0.205720 Eh
Thermal correction to Energy 0.221449 Eh
Thermal correction to Enthalpy 0.222394 Eh
Thermal correction to Gibbs Free Energy 0.161431 Eh
Sum of electronic and zero-point Energies -931.323078 Eh
Sum of electronic and thermal Energies -931.307349 Eh
Sum of electronic and thermal Enthalpies -931.306405 Eh
Sum of electronic and thermal Free Energies -931.367367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4573 -0.5611 0.0583 0.7262

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0892 -115.5625 -114.2404 -4.8928 -0.1597 5.2372

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