GENERAL INFO

Title: 000009051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8341
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: -966.162632127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3130 -0.8987 -0.5303 3.4735

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.8820 -128.5273 -135.7633 6.4015 9.8435 0.8843

JOB |

Energies

Energy Value Units
SCF Done: -966.162631875 Eh
Zero-point correction 0.439525 Eh
Thermal correction to Energy 0.461184 Eh
Thermal correction to Enthalpy 0.462128 Eh
Thermal correction to Gibbs Free Energy 0.390289 Eh
Sum of electronic and zero-point Energies -965.723107 Eh
Sum of electronic and thermal Energies -965.701448 Eh
Sum of electronic and thermal Enthalpies -965.700504 Eh
Sum of electronic and thermal Free Energies -965.772343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3105 -0.9229 -0.5030 3.4734

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.4636 -128.5493 -135.8356 6.1153 9.7283 0.6940

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