GENERAL INFO

Title: 000188135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -961.405838509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2709 -0.3850 0.2016 0.5122

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6093 -120.0308 -141.4053 1.6736 1.4477 6.0274

JOB |

Energies

Energy Value Units
SCF Done: -961.405837640 Eh
Zero-point correction 0.349593 Eh
Thermal correction to Energy 0.369756 Eh
Thermal correction to Enthalpy 0.370700 Eh
Thermal correction to Gibbs Free Energy 0.301862 Eh
Sum of electronic and zero-point Energies -961.056245 Eh
Sum of electronic and thermal Energies -961.036082 Eh
Sum of electronic and thermal Enthalpies -961.035138 Eh
Sum of electronic and thermal Free Energies -961.103976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2793 0.3852 0.1898 0.5123

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5915 -120.1515 -141.2234 1.7170 -1.0515 -6.3828

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