GENERAL INFO

Title: 000101793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1042.51303887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7818 1.5610 5.0001 6.4607

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.5349 -140.6186 -150.1540 16.6783 6.7051 -11.3232

JOB |

Energies

Energy Value Units
SCF Done: -1042.51312673 Eh
Zero-point correction 0.465638 Eh
Thermal correction to Energy 0.488749 Eh
Thermal correction to Enthalpy 0.489693 Eh
Thermal correction to Gibbs Free Energy 0.415496 Eh
Sum of electronic and zero-point Energies -1042.047488 Eh
Sum of electronic and thermal Energies -1042.024378 Eh
Sum of electronic and thermal Enthalpies -1042.023433 Eh
Sum of electronic and thermal Free Energies -1042.097631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8207 -1.9904 4.8144 6.4605

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.7639 -142.8065 -148.5772 17.8065 -5.3091 11.8158

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