GENERAL INFO

Title: 000245409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152491
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: -921.658532979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0274 1.8535 -1.9492 2.8793

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8009 -105.9173 -116.4615 7.9627 7.2121 4.7256

JOB |

Energies

Energy Value Units
SCF Done: -921.658580488 Eh
Zero-point correction 0.344212 Eh
Thermal correction to Energy 0.363886 Eh
Thermal correction to Enthalpy 0.364830 Eh
Thermal correction to Gibbs Free Energy 0.293981 Eh
Sum of electronic and zero-point Energies -921.314368 Eh
Sum of electronic and thermal Energies -921.294694 Eh
Sum of electronic and thermal Enthalpies -921.293750 Eh
Sum of electronic and thermal Free Energies -921.364600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8703 -1.8144 -2.0592 2.8792

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6480 -108.2984 -118.8465 8.5767 -5.6915 -1.0498

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