GENERAL INFO

Title: 000227266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143351
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: -690.414245697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7184 -3.1348 0.8366 3.3231

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8397 -105.3352 -83.9551 -1.4018 1.2662 -3.2999

JOB |

Energies

Energy Value Units
SCF Done: -690.414182865 Eh
Zero-point correction 0.232522 Eh
Thermal correction to Energy 0.246859 Eh
Thermal correction to Enthalpy 0.247804 Eh
Thermal correction to Gibbs Free Energy 0.191696 Eh
Sum of electronic and zero-point Energies -690.181661 Eh
Sum of electronic and thermal Energies -690.167323 Eh
Sum of electronic and thermal Enthalpies -690.166379 Eh
Sum of electronic and thermal Free Energies -690.222487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0682 -3.0388 0.8180 3.3233

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9953 -104.8305 -84.1743 1.7257 1.5026 -3.0027

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