GENERAL INFO

Title: 000126211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 20 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: -999.459071920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4865 -1.6271 -0.3523 1.7345

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3327 -130.0068 -142.7375 16.9608 4.1008 -2.2105

JOB |

Energies

Energy Value Units
SCF Done: -999.459063351 Eh
Zero-point correction 0.357381 Eh
Thermal correction to Energy 0.376794 Eh
Thermal correction to Enthalpy 0.377738 Eh
Thermal correction to Gibbs Free Energy 0.310250 Eh
Sum of electronic and zero-point Energies -999.101682 Eh
Sum of electronic and thermal Energies -999.082270 Eh
Sum of electronic and thermal Enthalpies -999.081325 Eh
Sum of electronic and thermal Free Energies -999.148814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4775 -1.6230 0.3830 1.7346

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0151 -130.1432 -142.8157 -16.7395 4.3585 1.9945

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