GENERAL INFO

Title: 000183920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 O 3
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: -885.512976004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6049 2.1198 1.8971 2.9083

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0173 -114.9630 -126.2349 -3.6636 7.2646 -4.8604

JOB |

Energies

Energy Value Units
SCF Done: -885.512947448 Eh
Zero-point correction 0.351010 Eh
Thermal correction to Energy 0.370904 Eh
Thermal correction to Enthalpy 0.371848 Eh
Thermal correction to Gibbs Free Energy 0.302653 Eh
Sum of electronic and zero-point Energies -885.161937 Eh
Sum of electronic and thermal Energies -885.142044 Eh
Sum of electronic and thermal Enthalpies -885.141099 Eh
Sum of electronic and thermal Free Energies -885.210294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7309 2.1557 1.8096 2.9079

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1081 -116.0237 -126.2525 -2.9275 7.3126 -4.8676

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