GENERAL INFO

Title: 000239558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20O4
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: -845.249340322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8840 -0.4018 -0.4958 1.9891

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8178 -103.1635 -108.7804 -6.0663 -3.8051 -1.4387

JOB |

Energies

Energy Value Units
SCF Done: -845.249305993 Eh
Zero-point correction 0.314121 Eh
Thermal correction to Energy 0.332151 Eh
Thermal correction to Enthalpy 0.333096 Eh
Thermal correction to Gibbs Free Energy 0.268955 Eh
Sum of electronic and zero-point Energies -844.935185 Eh
Sum of electronic and thermal Energies -844.917155 Eh
Sum of electronic and thermal Enthalpies -844.916210 Eh
Sum of electronic and thermal Free Energies -844.980351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8859 -0.2643 -0.5747 1.9892

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9106 -103.2030 -108.9274 -4.9234 -4.9089 -0.6647

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