GENERAL INFO

Title: 000018640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 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: -819.521735368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3052 -0.2566 0.4360 6.3254

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6417 -104.7626 -105.4262 4.2199 -2.2109 -0.3983

JOB |

Energies

Energy Value Units
SCF Done: -819.521761644 Eh
Zero-point correction 0.219201 Eh
Thermal correction to Energy 0.233963 Eh
Thermal correction to Enthalpy 0.234908 Eh
Thermal correction to Gibbs Free Energy 0.177738 Eh
Sum of electronic and zero-point Energies -819.302561 Eh
Sum of electronic and thermal Energies -819.287798 Eh
Sum of electronic and thermal Enthalpies -819.286854 Eh
Sum of electronic and thermal Free Energies -819.344023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3248 -0.0982 0.0024 6.3255

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9913 -104.9425 -105.6600 4.2416 0.0178 0.0048

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