GENERAL INFO

Title: 000110008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 30 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: -814.135213382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9850 -1.1641 -2.6475 3.0552

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8326 -107.1321 -118.9976 8.9426 5.2847 -3.6107

JOB |

Energies

Energy Value Units
SCF Done: -814.135206812 Eh
Zero-point correction 0.422532 Eh
Thermal correction to Energy 0.445438 Eh
Thermal correction to Enthalpy 0.446382 Eh
Thermal correction to Gibbs Free Energy 0.368990 Eh
Sum of electronic and zero-point Energies -813.712675 Eh
Sum of electronic and thermal Energies -813.689769 Eh
Sum of electronic and thermal Enthalpies -813.688824 Eh
Sum of electronic and thermal Free Energies -813.766217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0089 -1.1705 -2.6356 3.0552

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7060 -107.6040 -118.9362 9.2020 5.4438 -3.6685

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