GENERAL INFO

Title: 000188364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117869
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: -966.103416784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6319 1.2403 -2.3347 6.2215

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.0942 -131.3644 -138.3525 -1.4104 1.0318 1.9125

JOB |

Energies

Energy Value Units
SCF Done: -966.103392307 Eh
Zero-point correction 0.438974 Eh
Thermal correction to Energy 0.460616 Eh
Thermal correction to Enthalpy 0.461560 Eh
Thermal correction to Gibbs Free Energy 0.390101 Eh
Sum of electronic and zero-point Energies -965.664418 Eh
Sum of electronic and thermal Energies -965.642776 Eh
Sum of electronic and thermal Enthalpies -965.641832 Eh
Sum of electronic and thermal Free Energies -965.713291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6010 1.2428 -2.4060 6.2213

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.3497 -131.3908 -138.3674 -1.1024 1.7516 2.0229

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