GENERAL INFO

Title: 000266816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14O3
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: -690.445716492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9600 1.5361 -0.2249 2.5004

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9517 -89.5025 -90.2209 13.7869 3.9055 -3.0086

JOB |

Energies

Energy Value Units
SCF Done: -690.445695893 Eh
Zero-point correction 0.234047 Eh
Thermal correction to Energy 0.248394 Eh
Thermal correction to Enthalpy 0.249338 Eh
Thermal correction to Gibbs Free Energy 0.192464 Eh
Sum of electronic and zero-point Energies -690.211649 Eh
Sum of electronic and thermal Energies -690.197302 Eh
Sum of electronic and thermal Enthalpies -690.196358 Eh
Sum of electronic and thermal Free Energies -690.253232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9642 -1.4428 0.5603 2.5007

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7909 -89.5701 -89.0521 -15.1813 -3.8183 -1.4435

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