GENERAL INFO

Title: 000180377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109563
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: -1005.41737167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7834 -0.6879 0.5421 1.1751

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3196 -147.5763 -138.8428 -3.9910 -10.2543 5.9005

JOB |

Energies

Energy Value Units
SCF Done: -1005.41725459 Eh
Zero-point correction 0.463490 Eh
Thermal correction to Energy 0.488437 Eh
Thermal correction to Enthalpy 0.489381 Eh
Thermal correction to Gibbs Free Energy 0.404774 Eh
Sum of electronic and zero-point Energies -1004.953765 Eh
Sum of electronic and thermal Energies -1004.928818 Eh
Sum of electronic and thermal Enthalpies -1004.927874 Eh
Sum of electronic and thermal Free Energies -1005.012480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7718 -0.2993 -0.8326 1.1741

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8824 -136.5667 -150.0792 10.8518 -0.1839 -2.1323

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