GENERAL INFO

Title: 000095980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 22 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: -1000.62960015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2504 -0.4347 0.0814 0.5082

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0448 -127.6853 -145.8979 0.7577 -0.0033 -3.6989

JOB |

Energies

Energy Value Units
SCF Done: -1000.62957144 Eh
Zero-point correction 0.376997 Eh
Thermal correction to Energy 0.397644 Eh
Thermal correction to Enthalpy 0.398588 Eh
Thermal correction to Gibbs Free Energy 0.322738 Eh
Sum of electronic and zero-point Energies -1000.252575 Eh
Sum of electronic and thermal Energies -1000.231927 Eh
Sum of electronic and thermal Enthalpies -1000.230983 Eh
Sum of electronic and thermal Free Energies -1000.306834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3512 0.3608 -0.0727 0.5087

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7001 -127.9849 -145.9347 -0.5994 0.4710 -3.5593

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