GENERAL INFO

Title: 000093939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1004.26210811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6141 -2.6043 -1.9088 4.8464

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6532 -136.1656 -150.3959 -16.9812 -11.6563 0.6192

JOB |

Energies

Energy Value Units
SCF Done: -1004.26197947 Eh
Zero-point correction 0.441898 Eh
Thermal correction to Energy 0.466492 Eh
Thermal correction to Enthalpy 0.467436 Eh
Thermal correction to Gibbs Free Energy 0.382603 Eh
Sum of electronic and zero-point Energies -1003.820082 Eh
Sum of electronic and thermal Energies -1003.795488 Eh
Sum of electronic and thermal Enthalpies -1003.794544 Eh
Sum of electronic and thermal Free Energies -1003.879376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6983 2.7885 1.4258 4.8463

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1322 -134.9559 -149.9605 18.6972 8.6133 -1.4311

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