GENERAL INFO

Title: 000113124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 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: -845.270005682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6714 -2.3185 -0.0460 4.3424

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4002 -79.7194 -108.7435 11.0100 -0.9806 1.1211

JOB |

Energies

Energy Value Units
SCF Done: -845.270032315 Eh
Zero-point correction 0.312739 Eh
Thermal correction to Energy 0.333161 Eh
Thermal correction to Enthalpy 0.334105 Eh
Thermal correction to Gibbs Free Energy 0.262538 Eh
Sum of electronic and zero-point Energies -844.957293 Eh
Sum of electronic and thermal Energies -844.936871 Eh
Sum of electronic and thermal Enthalpies -844.935927 Eh
Sum of electronic and thermal Free Energies -845.007494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2610 2.8667 0.0101 4.3419

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4840 -84.1974 -108.7785 -17.1951 -0.0044 -0.0075

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