GENERAL INFO

Title: 000155691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95883
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: -1004.36976708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0778 -1.6916 -1.6645 3.1542

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0521 -148.3059 -133.7052 4.7598 -6.8599 -9.6607

JOB |

Energies

Energy Value Units
SCF Done: -1004.36974316 Eh
Zero-point correction 0.450571 Eh
Thermal correction to Energy 0.478093 Eh
Thermal correction to Enthalpy 0.479038 Eh
Thermal correction to Gibbs Free Energy 0.384094 Eh
Sum of electronic and zero-point Energies -1003.919172 Eh
Sum of electronic and thermal Energies -1003.891650 Eh
Sum of electronic and thermal Enthalpies -1003.890706 Eh
Sum of electronic and thermal Free Energies -1003.985649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0104 0.1600 2.4259 3.1547

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2251 -132.0416 -151.1503 -9.0583 -1.5652 6.3323

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