GENERAL INFO

Title: 000044382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 14 O 1
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: -882.723373713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3321 0.7389 -0.1572 2.4514

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4105 -111.9477 -135.2555 1.9153 -2.7020 -1.0358

JOB |

Energies

Energy Value Units
SCF Done: -882.723361942 Eh
Zero-point correction 0.281875 Eh
Thermal correction to Energy 0.297604 Eh
Thermal correction to Enthalpy 0.298548 Eh
Thermal correction to Gibbs Free Energy 0.239569 Eh
Sum of electronic and zero-point Energies -882.441487 Eh
Sum of electronic and thermal Energies -882.425758 Eh
Sum of electronic and thermal Enthalpies -882.424814 Eh
Sum of electronic and thermal Free Energies -882.483793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3076 0.8265 0.0061 2.4511

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6169 -111.6071 -135.4580 -2.8881 -0.0524 0.0139

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