GENERAL INFO

Title: 000265320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H28O2
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: -1004.22246825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7147 -0.1440 -1.8059 4.1329

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7076 -128.9562 -144.8732 -6.8737 -9.9852 0.4765

JOB |

Energies

Energy Value Units
SCF Done: -1004.22246377 Eh
Zero-point correction 0.444483 Eh
Thermal correction to Energy 0.467267 Eh
Thermal correction to Enthalpy 0.468211 Eh
Thermal correction to Gibbs Free Energy 0.393157 Eh
Sum of electronic and zero-point Energies -1003.777980 Eh
Sum of electronic and thermal Energies -1003.755197 Eh
Sum of electronic and thermal Enthalpies -1003.754253 Eh
Sum of electronic and thermal Free Energies -1003.829306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7123 -0.6924 1.6805 4.1334

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3789 -131.3621 -144.5245 10.9771 -9.3898 1.0451

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