GENERAL INFO

Title: 000081789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 O 3
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: -809.424889667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1550 -1.4912 -2.1266 3.3749

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9763 -112.3585 -114.3742 -3.1277 7.5210 -3.8484

JOB |

Energies

Energy Value Units
SCF Done: -809.424832760 Eh
Zero-point correction 0.337698 Eh
Thermal correction to Energy 0.357379 Eh
Thermal correction to Enthalpy 0.358323 Eh
Thermal correction to Gibbs Free Energy 0.286580 Eh
Sum of electronic and zero-point Energies -809.087135 Eh
Sum of electronic and thermal Energies -809.067454 Eh
Sum of electronic and thermal Enthalpies -809.066510 Eh
Sum of electronic and thermal Free Energies -809.138253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1102 -2.4471 -0.9737 3.3748

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2937 -116.4033 -110.2960 2.4552 8.1997 -2.4183

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