GENERAL INFO

Title: 000045058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 28 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: -1077.40832588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3612 -1.3724 0.8416 2.8578

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8340 -126.5068 -133.2760 -11.6920 12.0545 5.6692

JOB |

Energies

Energy Value Units
SCF Done: -1077.40826876 Eh
Zero-point correction 0.428076 Eh
Thermal correction to Energy 0.454346 Eh
Thermal correction to Enthalpy 0.455290 Eh
Thermal correction to Gibbs Free Energy 0.366752 Eh
Sum of electronic and zero-point Energies -1076.980193 Eh
Sum of electronic and thermal Energies -1076.953923 Eh
Sum of electronic and thermal Enthalpies -1076.952979 Eh
Sum of electronic and thermal Free Energies -1077.041517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9582 2.0628 0.2814 2.8581

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7704 -122.0502 -135.5096 -9.4699 -12.0538 -5.2133

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