GENERAL INFO

Title: 000182939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 32 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: -1005.58699278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8788 2.3129 -1.3632 2.8249

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9166 -133.9574 -142.1600 -12.1562 -5.2636 0.1018

JOB |

Energies

Energy Value Units
SCF Done: -1005.58697542 Eh
Zero-point correction 0.473683 Eh
Thermal correction to Energy 0.501504 Eh
Thermal correction to Enthalpy 0.502449 Eh
Thermal correction to Gibbs Free Energy 0.412019 Eh
Sum of electronic and zero-point Energies -1005.113293 Eh
Sum of electronic and thermal Energies -1005.085471 Eh
Sum of electronic and thermal Enthalpies -1005.084527 Eh
Sum of electronic and thermal Free Energies -1005.174956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3090 2.3708 -0.8032 2.8247

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2659 -131.3118 -141.5749 -8.5921 -7.5788 2.9076

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