GENERAL INFO

Title: prod14dhs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C14H10NO2
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -744.055260504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3454 4.9173 -1.0168 5.5421

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9393 -59.7234 -87.4284 -2.7234 -2.3289 1.5430

JOB |

Energies

Energy Value Units
SCF Done: -744.055260504 Eh
Zero-point correction 0.206758 Eh
Thermal correction to Energy 0.220556 Eh
Thermal correction to Enthalpy 0.221500 Eh
Thermal correction to Gibbs Free Energy 0.163071 Eh
Sum of electronic and zero-point Energies -743.848502 Eh
Sum of electronic and thermal Energies -743.834704 Eh
Sum of electronic and thermal Enthalpies -743.833760 Eh
Sum of electronic and thermal Free Energies -743.892189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3454 4.9173 -1.0168 5.5421

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9393 -59.7234 -87.4284 -2.7234 -2.3289 1.5430

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