GENERAL INFO

Title: 000228255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H16O2
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: -958.919029816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0673 0.5497 0.0649 1.2023

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5047 -120.6061 -128.7915 6.4458 0.1360 0.3469

JOB |

Energies

Energy Value Units
SCF Done: -958.919025193 Eh
Zero-point correction 0.302898 Eh
Thermal correction to Energy 0.321709 Eh
Thermal correction to Enthalpy 0.322653 Eh
Thermal correction to Gibbs Free Energy 0.256074 Eh
Sum of electronic and zero-point Energies -958.616127 Eh
Sum of electronic and thermal Energies -958.597317 Eh
Sum of electronic and thermal Enthalpies -958.596372 Eh
Sum of electronic and thermal Free Energies -958.662951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0388 -0.6031 -0.0410 1.2019

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0831 -121.1985 -128.7945 -6.2232 0.4091 -0.1267

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