GENERAL INFO

Title: 000183184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 18 O 1
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: -923.171845373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3117 -2.0303 -2.4866 3.4678

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8724 -120.4600 -145.1810 8.1859 8.0622 -4.1478

JOB |

Energies

Energy Value Units
SCF Done: -923.171811739 Eh
Zero-point correction 0.332573 Eh
Thermal correction to Energy 0.349890 Eh
Thermal correction to Enthalpy 0.350834 Eh
Thermal correction to Gibbs Free Energy 0.286668 Eh
Sum of electronic and zero-point Energies -922.839239 Eh
Sum of electronic and thermal Energies -922.821922 Eh
Sum of electronic and thermal Enthalpies -922.820978 Eh
Sum of electronic and thermal Free Energies -922.885144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2784 -2.3053 2.2534 3.4680

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6034 -121.6202 -143.7900 -8.7264 7.0242 6.7151

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