GENERAL INFO

Title: 000272850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22O
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -849.380574849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1926 -1.0681 -1.9498 3.1225

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6494 -117.7174 -120.5177 -4.3139 -9.3957 2.0473

JOB |

Energies

Energy Value Units
SCF Done: -849.380519118 Eh
Zero-point correction 0.363889 Eh
Thermal correction to Energy 0.382057 Eh
Thermal correction to Enthalpy 0.383001 Eh
Thermal correction to Gibbs Free Energy 0.317135 Eh
Sum of electronic and zero-point Energies -849.016630 Eh
Sum of electronic and thermal Energies -848.998462 Eh
Sum of electronic and thermal Enthalpies -848.997518 Eh
Sum of electronic and thermal Free Energies -849.063384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2241 -1.0656 1.9153 3.1225

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4863 -117.5009 -120.5079 4.0352 -8.9888 -2.1582

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