GENERAL INFO

Title: 000174539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107371
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: -882.726826637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2206 -1.2073 -0.7854 2.6468

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3355 -112.9899 -134.9439 -9.8992 -7.1189 -3.7901

JOB |

Energies

Energy Value Units
SCF Done: -882.726847652 Eh
Zero-point correction 0.281861 Eh
Thermal correction to Energy 0.297711 Eh
Thermal correction to Enthalpy 0.298656 Eh
Thermal correction to Gibbs Free Energy 0.239107 Eh
Sum of electronic and zero-point Energies -882.444987 Eh
Sum of electronic and thermal Energies -882.429136 Eh
Sum of electronic and thermal Enthalpies -882.428192 Eh
Sum of electronic and thermal Free Energies -882.487741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2547 1.1490 -0.7753 2.6467

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5798 -112.3520 -134.8634 -9.5233 7.0187 3.7947

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