GENERAL INFO

Title: 000106045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86538
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: -845.278786029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 1.5560 -0.0003 1.5560

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7727 -98.9282 -109.6955 0.0035 15.4856 -0.0033

JOB |

Energies

Energy Value Units
SCF Done: -845.278785598 Eh
Zero-point correction 0.314423 Eh
Thermal correction to Energy 0.333681 Eh
Thermal correction to Enthalpy 0.334625 Eh
Thermal correction to Gibbs Free Energy 0.263205 Eh
Sum of electronic and zero-point Energies -844.964362 Eh
Sum of electronic and thermal Energies -844.945105 Eh
Sum of electronic and thermal Enthalpies -844.944161 Eh
Sum of electronic and thermal Free Energies -845.015580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -1.5560 -0.0002 1.5560

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7486 -98.8824 -109.7197 0.0009 -15.4927 -0.0001

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