GENERAL INFO

Title: 000187955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 N 1 O 3
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: -818.307065510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2442 -0.8639 -0.2228 4.3370

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3096 -102.2561 -105.6142 -2.4549 -0.7099 6.4968

JOB |

Energies

Energy Value Units
SCF Done: -818.307064434 Eh
Zero-point correction 0.195687 Eh
Thermal correction to Energy 0.209661 Eh
Thermal correction to Enthalpy 0.210605 Eh
Thermal correction to Gibbs Free Energy 0.154276 Eh
Sum of electronic and zero-point Energies -818.111378 Eh
Sum of electronic and thermal Energies -818.097403 Eh
Sum of electronic and thermal Enthalpies -818.096459 Eh
Sum of electronic and thermal Free Energies -818.152789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2311 -0.9263 -0.2229 4.3371

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8728 -101.9871 -105.8475 -2.6491 -0.6186 6.4362

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