GENERAL INFO

Title: 000069315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -922.123979339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.0127 0.0002 0.0127

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0996 -120.0326 -127.7942 -0.0182 -3.7789 -0.0433

JOB |

Energies

Energy Value Units
SCF Done: -922.123979325 Eh
Zero-point correction 0.320716 Eh
Thermal correction to Energy 0.338869 Eh
Thermal correction to Enthalpy 0.339813 Eh
Thermal correction to Gibbs Free Energy 0.269115 Eh
Sum of electronic and zero-point Energies -921.803263 Eh
Sum of electronic and thermal Energies -921.785110 Eh
Sum of electronic and thermal Enthalpies -921.784166 Eh
Sum of electronic and thermal Free Energies -921.854864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 0.0127 -0.0001 0.0127

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1032 -120.0324 -127.7909 -0.0085 3.7910 0.0054

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