GENERAL INFO

Title: 000127760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 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: -1004.40712607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1810 -1.0424 -4.0021 4.3009

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5066 -140.5148 -141.0337 8.5603 26.4317 -2.2231

JOB |

Energies

Energy Value Units
SCF Done: -1004.40712216 Eh
Zero-point correction 0.449304 Eh
Thermal correction to Energy 0.476644 Eh
Thermal correction to Enthalpy 0.477588 Eh
Thermal correction to Gibbs Free Energy 0.383646 Eh
Sum of electronic and zero-point Energies -1003.957818 Eh
Sum of electronic and thermal Energies -1003.930479 Eh
Sum of electronic and thermal Enthalpies -1003.929534 Eh
Sum of electronic and thermal Free Energies -1004.023476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2359 1.5623 -3.8116 4.3008

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2740 -140.5408 -140.1289 12.3669 -24.9140 1.5443

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