GENERAL INFO

Title: 000018678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 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: -891.046612142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5612 -1.2487 0.2441 2.0140

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7520 -135.2799 -131.4967 -4.9090 2.2760 0.4527

JOB |

Energies

Energy Value Units
SCF Done: -891.046705752 Eh
Zero-point correction 0.430672 Eh
Thermal correction to Energy 0.453532 Eh
Thermal correction to Enthalpy 0.454476 Eh
Thermal correction to Gibbs Free Energy 0.379368 Eh
Sum of electronic and zero-point Energies -890.616034 Eh
Sum of electronic and thermal Energies -890.593174 Eh
Sum of electronic and thermal Enthalpies -890.592230 Eh
Sum of electronic and thermal Free Energies -890.667338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1319 -1.6438 0.2633 2.0132

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6217 -136.8957 -131.6389 -0.4914 1.4530 0.9922

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