GENERAL INFO

Title: 000056962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 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: -888.638283891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1346 0.8895 1.6921 2.2230

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1083 -127.6793 -127.1054 -0.0165 -2.4873 -6.7999

JOB |

Energies

Energy Value Units
SCF Done: -888.638418657 Eh
Zero-point correction 0.393301 Eh
Thermal correction to Energy 0.411988 Eh
Thermal correction to Enthalpy 0.412932 Eh
Thermal correction to Gibbs Free Energy 0.347050 Eh
Sum of electronic and zero-point Energies -888.245118 Eh
Sum of electronic and thermal Energies -888.226431 Eh
Sum of electronic and thermal Enthalpies -888.225486 Eh
Sum of electronic and thermal Free Energies -888.291368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8852 1.3130 1.5600 2.2229

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1752 -129.4207 -125.4846 0.1787 -0.7429 -7.1277

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