GENERAL INFO

Title: 000229161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141813
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: -1004.25283218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0573 0.2234 -1.1165 1.1401

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0536 -140.1982 -145.5643 0.8753 -5.1666 5.7236

JOB |

Energies

Energy Value Units
SCF Done: -1004.25285739 Eh
Zero-point correction 0.439940 Eh
Thermal correction to Energy 0.464326 Eh
Thermal correction to Enthalpy 0.465271 Eh
Thermal correction to Gibbs Free Energy 0.382479 Eh
Sum of electronic and zero-point Energies -1003.812918 Eh
Sum of electronic and thermal Energies -1003.788531 Eh
Sum of electronic and thermal Enthalpies -1003.787587 Eh
Sum of electronic and thermal Free Energies -1003.870379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0953 0.2574 -1.1067 1.1403

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4474 -140.5474 -144.6129 0.6335 -5.4729 5.9822

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