GENERAL INFO

Title: 000104845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1043.72402171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7847 3.1805 2.3011 4.3123

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3160 -149.9322 -146.3503 -12.0291 16.0270 -0.9265

JOB |

Energies

Energy Value Units
SCF Done: -1043.72403537 Eh
Zero-point correction 0.489187 Eh
Thermal correction to Energy 0.512650 Eh
Thermal correction to Enthalpy 0.513594 Eh
Thermal correction to Gibbs Free Energy 0.438719 Eh
Sum of electronic and zero-point Energies -1043.234848 Eh
Sum of electronic and thermal Energies -1043.211386 Eh
Sum of electronic and thermal Enthalpies -1043.210441 Eh
Sum of electronic and thermal Free Energies -1043.285317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7954 3.1515 -2.3325 4.3124

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2640 -150.0563 -146.3746 12.0945 15.9957 0.8443

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