GENERAL INFO

Title: 000277934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14O4
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: -765.639813613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0025 -1.5923 0.9428 1.8505

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8150 -88.4889 -97.5195 4.0342 4.0796 -0.4892

JOB |

Energies

Energy Value Units
SCF Done: -765.639853328 Eh
Zero-point correction 0.236411 Eh
Thermal correction to Energy 0.252310 Eh
Thermal correction to Enthalpy 0.253254 Eh
Thermal correction to Gibbs Free Energy 0.193267 Eh
Sum of electronic and zero-point Energies -765.403442 Eh
Sum of electronic and thermal Energies -765.387543 Eh
Sum of electronic and thermal Enthalpies -765.386599 Eh
Sum of electronic and thermal Free Energies -765.446587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0076 -1.7073 -0.7117 1.8497

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3427 -88.5732 -97.8660 -3.6078 4.2013 -0.5968

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