GENERAL INFO

Title: 000182361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114933
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: -882.724348393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1424 -0.1023 -0.1059 2.1474

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4895 -110.2127 -135.3510 3.6048 2.5493 0.2581

JOB |

Energies

Energy Value Units
SCF Done: -882.724289788 Eh
Zero-point correction 0.281807 Eh
Thermal correction to Energy 0.297471 Eh
Thermal correction to Enthalpy 0.298415 Eh
Thermal correction to Gibbs Free Energy 0.239618 Eh
Sum of electronic and zero-point Energies -882.442483 Eh
Sum of electronic and thermal Energies -882.426819 Eh
Sum of electronic and thermal Enthalpies -882.425874 Eh
Sum of electronic and thermal Free Energies -882.484672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1473 0.0201 0.0133 2.1474

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1323 -110.5641 -135.4988 2.4325 -0.0463 -0.0003

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