GENERAL INFO

Title: 000229849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14O3
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: -766.539829844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4417 -3.3093 0.1925 4.1171

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3097 -100.7250 -100.3344 9.4482 -3.5147 2.3887

JOB |

Energies

Energy Value Units
SCF Done: -766.539830248 Eh
Zero-point correction 0.246769 Eh
Thermal correction to Energy 0.261359 Eh
Thermal correction to Enthalpy 0.262303 Eh
Thermal correction to Gibbs Free Energy 0.202969 Eh
Sum of electronic and zero-point Energies -766.293061 Eh
Sum of electronic and thermal Energies -766.278471 Eh
Sum of electronic and thermal Enthalpies -766.277527 Eh
Sum of electronic and thermal Free Energies -766.336861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3035 -3.3949 0.3426 4.1168

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4758 -101.6246 -100.4826 8.9199 -3.3894 2.1457

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