GENERAL INFO

Title: 000256925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22O4
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: -884.499533351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6178 0.6517 0.9534 2.8612

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5891 -107.6758 -116.5188 6.7998 -5.9606 2.6368

JOB |

Energies

Energy Value Units
SCF Done: -884.499547562 Eh
Zero-point correction 0.343862 Eh
Thermal correction to Energy 0.363779 Eh
Thermal correction to Enthalpy 0.364723 Eh
Thermal correction to Gibbs Free Energy 0.296280 Eh
Sum of electronic and zero-point Energies -884.155685 Eh
Sum of electronic and thermal Energies -884.135768 Eh
Sum of electronic and thermal Enthalpies -884.134824 Eh
Sum of electronic and thermal Free Energies -884.203268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6269 0.3516 1.0779 2.8611

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6634 -109.5744 -115.3758 7.3826 -4.2650 4.2642

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