GENERAL INFO

Title: 000092049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60273
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: -882.725255691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3370 -1.5504 -0.1355 1.5924

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9658 -99.6417 -135.1778 5.3521 0.8572 3.2102

JOB |

Energies

Energy Value Units
SCF Done: -882.725201153 Eh
Zero-point correction 0.282143 Eh
Thermal correction to Energy 0.297829 Eh
Thermal correction to Enthalpy 0.298774 Eh
Thermal correction to Gibbs Free Energy 0.239899 Eh
Sum of electronic and zero-point Energies -882.443059 Eh
Sum of electronic and thermal Energies -882.427372 Eh
Sum of electronic and thermal Enthalpies -882.426428 Eh
Sum of electronic and thermal Free Energies -882.485302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3793 -1.5467 -0.0007 1.5925

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7352 -99.6632 -135.4705 5.5819 0.0135 -0.0081

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