GENERAL INFO

Title: 000070447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 34 O 6
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: -1118.00760994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5116 -0.3441 -1.0383 1.2076

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1053 -132.5490 -146.8453 -3.9953 2.0021 6.0317

JOB |

Energies

Energy Value Units
SCF Done: -1118.00757550 Eh
Zero-point correction 0.486863 Eh
Thermal correction to Energy 0.517892 Eh
Thermal correction to Enthalpy 0.518837 Eh
Thermal correction to Gibbs Free Energy 0.421395 Eh
Sum of electronic and zero-point Energies -1117.520713 Eh
Sum of electronic and thermal Energies -1117.489683 Eh
Sum of electronic and thermal Enthalpies -1117.488739 Eh
Sum of electronic and thermal Free Energies -1117.586181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5556 -0.3274 1.0211 1.2077

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1267 -132.7185 -146.6643 3.8980 2.9697 -6.1013

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