GENERAL INFO

Title: 000231767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139793
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: -766.577066366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0770 1.6782 1.8210 2.4775

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9082 -89.6628 -103.5686 -4.0432 -6.3339 -2.2185

JOB |

Energies

Energy Value Units
SCF Done: -766.577060091 Eh
Zero-point correction 0.245107 Eh
Thermal correction to Energy 0.260827 Eh
Thermal correction to Enthalpy 0.261771 Eh
Thermal correction to Gibbs Free Energy 0.201515 Eh
Sum of electronic and zero-point Energies -766.331953 Eh
Sum of electronic and thermal Energies -766.316233 Eh
Sum of electronic and thermal Enthalpies -766.315289 Eh
Sum of electronic and thermal Free Energies -766.375545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1185 -1.8109 -1.6867 2.4775

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6529 -90.1691 -104.0237 4.1643 5.1945 -3.6993

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