GENERAL INFO

Title: 000245470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152459
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: -970.962749178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2074 -2.1836 1.7569 2.8103

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.1260 -136.8384 -142.6610 5.2578 0.5338 -0.7662

JOB |

Energies

Energy Value Units
SCF Done: -970.962728314 Eh
Zero-point correction 0.530333 Eh
Thermal correction to Energy 0.553644 Eh
Thermal correction to Enthalpy 0.554588 Eh
Thermal correction to Gibbs Free Energy 0.481523 Eh
Sum of electronic and zero-point Energies -970.432395 Eh
Sum of electronic and thermal Energies -970.409085 Eh
Sum of electronic and thermal Enthalpies -970.408141 Eh
Sum of electronic and thermal Free Energies -970.481205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2009 -2.2287 -1.7006 2.8106

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.1636 -136.8083 -142.6420 -5.1249 0.6722 0.6321

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