GENERAL INFO

Title: 000083787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 O 4
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: -959.415246790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6341 -1.3193 -0.3315 1.5008

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5179 -113.9091 -120.8092 1.5999 -11.0665 0.7582

JOB |

Energies

Energy Value Units
SCF Done: -959.415202716 Eh
Zero-point correction 0.333855 Eh
Thermal correction to Energy 0.353837 Eh
Thermal correction to Enthalpy 0.354781 Eh
Thermal correction to Gibbs Free Energy 0.281248 Eh
Sum of electronic and zero-point Energies -959.081348 Eh
Sum of electronic and thermal Energies -959.061366 Eh
Sum of electronic and thermal Enthalpies -959.060422 Eh
Sum of electronic and thermal Free Energies -959.133955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9103 -1.1368 -0.3641 1.5011

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4015 -114.9519 -120.2656 1.0134 -10.7609 3.3219

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