GENERAL INFO

Title: 000263130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H18O
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: -923.123686619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7808 -0.7102 3.6136 3.7646

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2943 -121.8595 -144.1767 2.2936 1.4628 15.9247

JOB |

Energies

Energy Value Units
SCF Done: -923.123729277 Eh
Zero-point correction 0.329267 Eh
Thermal correction to Energy 0.347707 Eh
Thermal correction to Enthalpy 0.348651 Eh
Thermal correction to Gibbs Free Energy 0.280680 Eh
Sum of electronic and zero-point Energies -922.794462 Eh
Sum of electronic and thermal Energies -922.776022 Eh
Sum of electronic and thermal Enthalpies -922.775078 Eh
Sum of electronic and thermal Free Energies -922.843049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7353 -0.3686 -3.6737 3.7646

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4643 -118.6945 -147.0604 -2.3633 0.4989 -13.3828

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