GENERAL INFO

Title: 000155017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96591
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 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: -848.253807661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8660 -2.9187 -0.9461 3.5911

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8333 -114.0065 -125.4228 -10.2235 -3.6312 -1.5978

JOB |

Energies

Energy Value Units
SCF Done: -848.253821978 Eh
Zero-point correction 0.344547 Eh
Thermal correction to Energy 0.360862 Eh
Thermal correction to Enthalpy 0.361806 Eh
Thermal correction to Gibbs Free Energy 0.301463 Eh
Sum of electronic and zero-point Energies -847.909275 Eh
Sum of electronic and thermal Energies -847.892960 Eh
Sum of electronic and thermal Enthalpies -847.892016 Eh
Sum of electronic and thermal Free Energies -847.952359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9198 -2.8761 0.9688 3.5911

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0308 -113.6518 -125.5318 9.9457 -3.6235 1.6677

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