GENERAL INFO

Title: 000288693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H20O2
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: -999.391499212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0216 -0.0548 -1.4962 1.4974

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2432 -126.9343 -131.1250 12.2542 -0.5340 -0.0242

JOB |

Energies

Energy Value Units
SCF Done: -999.391520354 Eh
Zero-point correction 0.356655 Eh
Thermal correction to Energy 0.375948 Eh
Thermal correction to Enthalpy 0.376892 Eh
Thermal correction to Gibbs Free Energy 0.310416 Eh
Sum of electronic and zero-point Energies -999.034865 Eh
Sum of electronic and thermal Energies -999.015573 Eh
Sum of electronic and thermal Enthalpies -999.014628 Eh
Sum of electronic and thermal Free Energies -999.081105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0043 0.0052 1.4968 1.4968

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9081 -137.2766 -130.9960 -11.8324 -0.0022 -0.0102

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