GENERAL INFO

Title: 000111740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -883.383832678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7874 1.7923 -1.8787 2.7133

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6282 -105.8065 -120.7803 -6.1684 2.6697 5.4387

JOB |

Energies

Energy Value Units
SCF Done: -883.383861072 Eh
Zero-point correction 0.320665 Eh
Thermal correction to Energy 0.340873 Eh
Thermal correction to Enthalpy 0.341817 Eh
Thermal correction to Gibbs Free Energy 0.267795 Eh
Sum of electronic and zero-point Energies -883.063196 Eh
Sum of electronic and thermal Energies -883.042988 Eh
Sum of electronic and thermal Enthalpies -883.042044 Eh
Sum of electronic and thermal Free Energies -883.116066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7464 -1.8822 -1.8059 2.7132

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6244 -105.9345 -120.7546 -6.8926 -2.7828 -6.1671

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