GENERAL INFO

Title: 000112278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88123
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: -845.282996948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1432 2.6502 -0.1962 4.1160

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4958 -97.1990 -113.5880 -12.7187 -0.4087 0.2782

JOB |

Energies

Energy Value Units
SCF Done: -845.283003065 Eh
Zero-point correction 0.315423 Eh
Thermal correction to Energy 0.333895 Eh
Thermal correction to Enthalpy 0.334839 Eh
Thermal correction to Gibbs Free Energy 0.267934 Eh
Sum of electronic and zero-point Energies -844.967580 Eh
Sum of electronic and thermal Energies -844.949108 Eh
Sum of electronic and thermal Enthalpies -844.948164 Eh
Sum of electronic and thermal Free Energies -845.015069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0995 2.7020 0.1808 4.1159

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3573 -98.0900 -113.6026 13.0906 -0.3096 -0.4827

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