GENERAL INFO

Title: 000187354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -997.766521862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8343 -2.0298 -4.2051 4.7433

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8578 -122.4897 -133.3584 -4.0086 -3.9486 -6.9314

JOB |

Energies

Energy Value Units
SCF Done: -997.766536686 Eh
Zero-point correction 0.352736 Eh
Thermal correction to Energy 0.375453 Eh
Thermal correction to Enthalpy 0.376397 Eh
Thermal correction to Gibbs Free Energy 0.297955 Eh
Sum of electronic and zero-point Energies -997.413801 Eh
Sum of electronic and thermal Energies -997.391083 Eh
Sum of electronic and thermal Enthalpies -997.390139 Eh
Sum of electronic and thermal Free Energies -997.468582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8967 2.0491 -4.1830 4.7435

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8002 -122.3300 -133.0859 -4.6023 2.7774 7.0357

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