GENERAL INFO

Title: 000232893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22O5
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: -921.666120200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9820 2.6258 0.1197 3.2921

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9028 -121.3893 -117.0064 -13.8253 4.7787 11.8699

JOB |

Energies

Energy Value Units
SCF Done: -921.666098624 Eh
Zero-point correction 0.341138 Eh
Thermal correction to Energy 0.361622 Eh
Thermal correction to Enthalpy 0.362566 Eh
Thermal correction to Gibbs Free Energy 0.290603 Eh
Sum of electronic and zero-point Energies -921.324960 Eh
Sum of electronic and thermal Energies -921.304477 Eh
Sum of electronic and thermal Enthalpies -921.303533 Eh
Sum of electronic and thermal Free Energies -921.375495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5646 2.0625 -0.0935 3.2924

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7396 -101.3626 -118.7920 13.6261 -11.8141 5.4756

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