GENERAL INFO

Title: 000276085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H24O5
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: -922.832982341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3897 -0.0779 1.8207 1.8636

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9703 -111.2661 -123.9360 -9.0484 -11.6292 2.5431

JOB |

Energies

Energy Value Units
SCF Done: -922.832959660 Eh
Zero-point correction 0.360767 Eh
Thermal correction to Energy 0.382900 Eh
Thermal correction to Enthalpy 0.383844 Eh
Thermal correction to Gibbs Free Energy 0.306955 Eh
Sum of electronic and zero-point Energies -922.472193 Eh
Sum of electronic and thermal Energies -922.450060 Eh
Sum of electronic and thermal Enthalpies -922.449116 Eh
Sum of electronic and thermal Free Energies -922.526004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3787 0.3624 1.7885 1.8638

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6781 -112.4810 -122.9384 -7.0744 12.8824 -4.1809

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