GENERAL INFO

Title: 000098017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 O 4
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: -765.596483766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1251 -3.9249 -1.0207 4.5785

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8424 -95.9380 -95.9930 7.6018 4.9339 -1.2735

JOB |

Energies

Energy Value Units
SCF Done: -765.596469970 Eh
Zero-point correction 0.238665 Eh
Thermal correction to Energy 0.253657 Eh
Thermal correction to Enthalpy 0.254601 Eh
Thermal correction to Gibbs Free Energy 0.193483 Eh
Sum of electronic and zero-point Energies -765.357805 Eh
Sum of electronic and thermal Energies -765.342813 Eh
Sum of electronic and thermal Enthalpies -765.341869 Eh
Sum of electronic and thermal Free Energies -765.402987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0367 3.9583 1.0714 4.5786

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9781 -96.1816 -95.8660 -6.1918 -4.9593 -1.1487

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