GENERAL INFO

Title: 000298000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188738
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: -690.475640422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3758 -1.3502 1.2203 3.8351

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3812 -88.4496 -88.5833 17.3158 3.3582 -7.1609

JOB |

Energies

Energy Value Units
SCF Done: -690.475668149 Eh
Zero-point correction 0.232536 Eh
Thermal correction to Energy 0.247649 Eh
Thermal correction to Enthalpy 0.248593 Eh
Thermal correction to Gibbs Free Energy 0.186374 Eh
Sum of electronic and zero-point Energies -690.243133 Eh
Sum of electronic and thermal Energies -690.228019 Eh
Sum of electronic and thermal Enthalpies -690.227075 Eh
Sum of electronic and thermal Free Energies -690.289294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3757 1.1705 -1.3934 3.8350

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6611 -90.2866 -86.7234 -17.7415 -0.6508 -6.9102

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