GENERAL INFO

Title: 000236806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16O3
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: -767.786473180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2725 -2.4068 3.5701 4.3143

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8568 -101.9166 -100.6485 2.2083 0.6181 7.3081

JOB |

Energies

Energy Value Units
SCF Done: -767.786414430 Eh
Zero-point correction 0.269235 Eh
Thermal correction to Energy 0.284536 Eh
Thermal correction to Enthalpy 0.285480 Eh
Thermal correction to Gibbs Free Energy 0.225042 Eh
Sum of electronic and zero-point Energies -767.517179 Eh
Sum of electronic and thermal Energies -767.501878 Eh
Sum of electronic and thermal Enthalpies -767.500934 Eh
Sum of electronic and thermal Free Energies -767.561373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0775 2.9212 -3.1734 4.3140

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0711 -103.9649 -98.5191 -3.3709 -0.0558 6.8708

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