GENERAL INFO

Title: 000190767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -921.371201703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9772 7.8429 1.1930 8.1758

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4476 -142.5733 -108.4573 -4.0728 5.2306 -6.7177

JOB |

Energies

Energy Value Units
SCF Done: -921.371219777 Eh
Zero-point correction 0.327074 Eh
Thermal correction to Energy 0.346463 Eh
Thermal correction to Enthalpy 0.347407 Eh
Thermal correction to Gibbs Free Energy 0.280133 Eh
Sum of electronic and zero-point Energies -921.044146 Eh
Sum of electronic and thermal Energies -921.024757 Eh
Sum of electronic and thermal Enthalpies -921.023813 Eh
Sum of electronic and thermal Free Energies -921.091087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0476 -7.8076 1.3008 8.1758

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3113 -142.8867 -109.0728 -4.5640 -5.1073 7.8235

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