GENERAL INFO

Title: 000246207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151847
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: -970.967658483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0061 0.7423 -1.5684 1.7352

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1723 -139.9257 -142.1561 13.8092 1.9936 0.0561

JOB |

Energies

Energy Value Units
SCF Done: -970.967634658 Eh
Zero-point correction 0.530078 Eh
Thermal correction to Energy 0.553475 Eh
Thermal correction to Enthalpy 0.554420 Eh
Thermal correction to Gibbs Free Energy 0.481071 Eh
Sum of electronic and zero-point Energies -970.437557 Eh
Sum of electronic and thermal Energies -970.414159 Eh
Sum of electronic and thermal Enthalpies -970.413215 Eh
Sum of electronic and thermal Free Energies -970.486563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0199 0.7341 -1.5723 1.7353

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9127 -140.2013 -142.1405 14.0864 1.8319 0.0852

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