GENERAL INFO

Title: 000183229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -844.660535464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6621 -0.6777 0.0002 0.9474

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0087 -101.1380 -128.5662 -14.5996 0.0007 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -844.660528642 Eh
Zero-point correction 0.275239 Eh
Thermal correction to Energy 0.290448 Eh
Thermal correction to Enthalpy 0.291393 Eh
Thermal correction to Gibbs Free Energy 0.233357 Eh
Sum of electronic and zero-point Energies -844.385289 Eh
Sum of electronic and thermal Energies -844.370080 Eh
Sum of electronic and thermal Enthalpies -844.369136 Eh
Sum of electronic and thermal Free Energies -844.427171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6474 -0.6918 0.0002 0.9475

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3300 -101.7518 -128.5663 -14.6783 0.0006 0.0001

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