GENERAL INFO

Title: 000226777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143731
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: -766.589807297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1786 -0.4126 -0.0001 2.2173

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6851 -98.2473 -102.9253 -15.4250 0.0037 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -766.589794364 Eh
Zero-point correction 0.245273 Eh
Thermal correction to Energy 0.261018 Eh
Thermal correction to Enthalpy 0.261962 Eh
Thermal correction to Gibbs Free Energy 0.201418 Eh
Sum of electronic and zero-point Energies -766.344522 Eh
Sum of electronic and thermal Energies -766.328777 Eh
Sum of electronic and thermal Enthalpies -766.327833 Eh
Sum of electronic and thermal Free Energies -766.388376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1738 -0.4372 -0.0001 2.2173

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9994 -98.5907 -102.9251 -15.0235 0.0030 0.0004

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