GENERAL INFO

Title: 000050096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33084
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: -922.140169893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0101 0.2021 -0.4774 1.1354

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4305 -118.0486 -132.7098 1.7419 -3.2463 6.8635

JOB |

Energies

Energy Value Units
SCF Done: -922.140171728 Eh
Zero-point correction 0.321142 Eh
Thermal correction to Energy 0.339951 Eh
Thermal correction to Enthalpy 0.340895 Eh
Thermal correction to Gibbs Free Energy 0.275193 Eh
Sum of electronic and zero-point Energies -921.819030 Eh
Sum of electronic and thermal Energies -921.800221 Eh
Sum of electronic and thermal Enthalpies -921.799277 Eh
Sum of electronic and thermal Free Energies -921.864978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0119 0.1973 -0.4753 1.1353

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1976 -118.4223 -132.3819 1.8503 -3.1687 7.2327

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