GENERAL INFO

Title: 000188477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1005.41612116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2050 0.9354 -2.9441 3.0959

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4888 -141.7824 -136.5556 1.2380 1.5670 -9.3646

JOB |

Energies

Energy Value Units
SCF Done: -1005.41611462 Eh
Zero-point correction 0.463704 Eh
Thermal correction to Energy 0.489417 Eh
Thermal correction to Enthalpy 0.490361 Eh
Thermal correction to Gibbs Free Energy 0.406261 Eh
Sum of electronic and zero-point Energies -1004.952410 Eh
Sum of electronic and thermal Energies -1004.926698 Eh
Sum of electronic and thermal Enthalpies -1004.925754 Eh
Sum of electronic and thermal Free Energies -1005.009854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4050 -1.0011 -2.9015 3.0959

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3445 -141.0634 -137.2635 0.8696 -2.3685 9.5553

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