GENERAL INFO

Title: 000200224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120293
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: -966.107763061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8240 -0.9479 2.3089 5.4314

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.6821 -129.3845 -139.1166 6.4627 3.8457 2.9858

JOB |

Energies

Energy Value Units
SCF Done: -966.107750135 Eh
Zero-point correction 0.438501 Eh
Thermal correction to Energy 0.460287 Eh
Thermal correction to Enthalpy 0.461231 Eh
Thermal correction to Gibbs Free Energy 0.389874 Eh
Sum of electronic and zero-point Energies -965.669250 Eh
Sum of electronic and thermal Energies -965.647463 Eh
Sum of electronic and thermal Enthalpies -965.646519 Eh
Sum of electronic and thermal Free Energies -965.717876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8217 -0.9993 -2.2917 5.4314

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.7438 -129.3077 -139.0452 -6.0574 3.7249 -3.0668

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