GENERAL INFO

Title: 000229145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141808
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: -1004.25228374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6755 1.1908 0.0270 1.3693

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7859 -145.4221 -140.4485 -3.7887 -0.1380 0.0144

JOB |

Energies

Energy Value Units
SCF Done: -1004.25227305 Eh
Zero-point correction 0.441539 Eh
Thermal correction to Energy 0.465781 Eh
Thermal correction to Enthalpy 0.466726 Eh
Thermal correction to Gibbs Free Energy 0.382555 Eh
Sum of electronic and zero-point Energies -1003.810734 Eh
Sum of electronic and thermal Energies -1003.786492 Eh
Sum of electronic and thermal Enthalpies -1003.785547 Eh
Sum of electronic and thermal Free Energies -1003.869718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6808 -1.1881 0.0008 1.3693

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2713 -145.2919 -140.4523 3.4158 -0.0008 0.1299

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