GENERAL INFO

Title: 000134643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 18 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: -960.240820288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4804 -1.5477 2.4406 3.2471

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4894 -114.3189 -139.8891 0.6941 3.5316 -8.4947

JOB |

Energies

Energy Value Units
SCF Done: -960.240839922 Eh
Zero-point correction 0.328333 Eh
Thermal correction to Energy 0.347148 Eh
Thermal correction to Enthalpy 0.348092 Eh
Thermal correction to Gibbs Free Energy 0.281527 Eh
Sum of electronic and zero-point Energies -959.912507 Eh
Sum of electronic and thermal Energies -959.893692 Eh
Sum of electronic and thermal Enthalpies -959.892748 Eh
Sum of electronic and thermal Free Energies -959.959313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4549 -1.5821 -2.4340 3.2471

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5349 -114.5675 -139.9005 -0.4673 3.7318 8.1188

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