GENERAL INFO

Title: 000164321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 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: -924.483563531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9740 -0.6853 0.7277 5.0735

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3355 -123.4938 -133.4286 -13.0778 5.6203 -3.3042

JOB |

Energies

Energy Value Units
SCF Done: -924.483528351 Eh
Zero-point correction 0.361331 Eh
Thermal correction to Energy 0.383364 Eh
Thermal correction to Enthalpy 0.384308 Eh
Thermal correction to Gibbs Free Energy 0.307835 Eh
Sum of electronic and zero-point Energies -924.122198 Eh
Sum of electronic and thermal Energies -924.100164 Eh
Sum of electronic and thermal Enthalpies -924.099220 Eh
Sum of electronic and thermal Free Energies -924.175693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9748 0.7618 -0.6390 5.0731

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5851 -123.2797 -133.7616 13.7748 -4.7267 -2.6193

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