GENERAL INFO

Title: 000020545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 O 2
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: -966.154684069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9589 -0.4332 0.8320 1.3414

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5122 -133.1216 -137.2791 -10.1194 -10.6999 8.2116

JOB |

Energies

Energy Value Units
SCF Done: -966.154669058 Eh
Zero-point correction 0.435616 Eh
Thermal correction to Energy 0.459852 Eh
Thermal correction to Enthalpy 0.460796 Eh
Thermal correction to Gibbs Free Energy 0.379538 Eh
Sum of electronic and zero-point Energies -965.719053 Eh
Sum of electronic and thermal Energies -965.694817 Eh
Sum of electronic and thermal Enthalpies -965.693873 Eh
Sum of electronic and thermal Free Energies -965.775131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9665 0.4132 -0.8336 1.3415

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2262 -133.4271 -137.4029 9.9460 10.8329 8.0977

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