GENERAL INFO

Title: 000232962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H22O2
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: -1000.69131373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8242 3.2829 0.1268 3.3871

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8719 -142.0482 -140.2989 -9.8441 -1.0360 -0.8479

JOB |

Energies

Energy Value Units
SCF Done: -1000.69131417 Eh
Zero-point correction 0.377047 Eh
Thermal correction to Energy 0.398309 Eh
Thermal correction to Enthalpy 0.399254 Eh
Thermal correction to Gibbs Free Energy 0.323258 Eh
Sum of electronic and zero-point Energies -1000.314267 Eh
Sum of electronic and thermal Energies -1000.293005 Eh
Sum of electronic and thermal Enthalpies -1000.292061 Eh
Sum of electronic and thermal Free Energies -1000.368056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8027 -3.2884 0.1200 3.3871

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8619 -141.8085 -140.3209 -10.2217 0.9251 1.0353

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