GENERAL INFO

Title: 000189164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 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: -967.377573008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1913 -1.8947 1.4384 3.9803

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8388 -132.6704 -141.7498 -5.6257 4.3146 -2.5513

JOB |

Energies

Energy Value Units
SCF Done: -967.377539403 Eh
Zero-point correction 0.462278 Eh
Thermal correction to Energy 0.484054 Eh
Thermal correction to Enthalpy 0.484998 Eh
Thermal correction to Gibbs Free Energy 0.415014 Eh
Sum of electronic and zero-point Energies -966.915261 Eh
Sum of electronic and thermal Energies -966.893486 Eh
Sum of electronic and thermal Enthalpies -966.892542 Eh
Sum of electronic and thermal Free Energies -966.962525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1642 1.9442 1.4322 3.9804

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5857 -132.8071 -141.8835 -6.2186 -4.6095 2.3483

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