GENERAL INFO

Title: 000066464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 O 1
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: -892.145803111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2801 -0.7714 0.6045 1.6122

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2171 -129.0163 -131.5922 -2.0484 3.1489 -1.4840

JOB |

Energies

Energy Value Units
SCF Done: -892.145801448 Eh
Zero-point correction 0.456571 Eh
Thermal correction to Energy 0.477808 Eh
Thermal correction to Enthalpy 0.478752 Eh
Thermal correction to Gibbs Free Energy 0.409411 Eh
Sum of electronic and zero-point Energies -891.689231 Eh
Sum of electronic and thermal Energies -891.667994 Eh
Sum of electronic and thermal Enthalpies -891.667050 Eh
Sum of electronic and thermal Free Energies -891.736390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2991 -0.7526 0.5876 1.6123

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4585 -129.0183 -131.3941 -1.8641 2.8504 -1.6058

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