GENERAL INFO

Title: 000235942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H36O2
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: -970.971320602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9722 -0.0186 1.7163 2.6145

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9411 -144.6895 -142.2656 -14.4270 -7.2495 0.8410

JOB |

Energies

Energy Value Units
SCF Done: -970.971296084 Eh
Zero-point correction 0.530446 Eh
Thermal correction to Energy 0.553786 Eh
Thermal correction to Enthalpy 0.554730 Eh
Thermal correction to Gibbs Free Energy 0.480957 Eh
Sum of electronic and zero-point Energies -970.440850 Eh
Sum of electronic and thermal Energies -970.417510 Eh
Sum of electronic and thermal Enthalpies -970.416566 Eh
Sum of electronic and thermal Free Energies -970.490339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9643 -0.0467 1.7247 2.6145

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1925 -144.5110 -142.3691 -14.3320 -7.4853 0.8060

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