GENERAL INFO

Title: 000181254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 28 O 7
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: -1265.80324128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0847 3.0986 2.3635 3.8981

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5785 -187.3414 -151.0798 15.1632 3.7185 9.0132

JOB |

Energies

Energy Value Units
SCF Done: -1265.80322149 Eh
Zero-point correction 0.446164 Eh
Thermal correction to Energy 0.472749 Eh
Thermal correction to Enthalpy 0.473693 Eh
Thermal correction to Gibbs Free Energy 0.389677 Eh
Sum of electronic and zero-point Energies -1265.357057 Eh
Sum of electronic and thermal Energies -1265.330473 Eh
Sum of electronic and thermal Enthalpies -1265.329529 Eh
Sum of electronic and thermal Free Energies -1265.413545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2580 -2.8483 -2.6492 3.8984

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9394 -186.9809 -150.3534 -17.6701 -4.8401 4.8996

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