GENERAL INFO

Title: 000061253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 O 5
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: -959.709474303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7193 2.3075 0.1468 4.3794

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0691 -111.0294 -121.3525 0.1101 -0.0100 1.0767

JOB |

Energies

Energy Value Units
SCF Done: -959.709486038 Eh
Zero-point correction 0.345839 Eh
Thermal correction to Energy 0.368384 Eh
Thermal correction to Enthalpy 0.369328 Eh
Thermal correction to Gibbs Free Energy 0.291268 Eh
Sum of electronic and zero-point Energies -959.363647 Eh
Sum of electronic and thermal Energies -959.341102 Eh
Sum of electronic and thermal Enthalpies -959.340158 Eh
Sum of electronic and thermal Free Energies -959.418218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7217 2.3048 0.1281 4.3794

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6864 -111.0948 -121.3929 -0.4456 -0.1405 0.8748

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