GENERAL INFO

Title: 000285301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22O5
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: -959.676242591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4638 -3.6082 0.2668 5.0088

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1464 -109.7387 -119.2944 -9.4477 5.5018 -0.8059

JOB |

Energies

Energy Value Units
SCF Done: -959.676290416 Eh
Zero-point correction 0.347055 Eh
Thermal correction to Energy 0.368718 Eh
Thermal correction to Enthalpy 0.369663 Eh
Thermal correction to Gibbs Free Energy 0.293528 Eh
Sum of electronic and zero-point Energies -959.329235 Eh
Sum of electronic and thermal Energies -959.307572 Eh
Sum of electronic and thermal Enthalpies -959.306628 Eh
Sum of electronic and thermal Free Energies -959.382762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4098 -2.3752 -0.0630 5.0091

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5217 -113.4058 -120.9696 4.5753 3.4995 0.1128

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