GENERAL INFO

Title: 000097144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 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: -691.224344573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7895 -0.0880 0.0706 3.7912

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8960 -82.6761 -101.5340 -3.3176 -0.8741 -1.9078

JOB |

Energies

Energy Value Units
SCF Done: -691.224328890 Eh
Zero-point correction 0.229601 Eh
Thermal correction to Energy 0.241743 Eh
Thermal correction to Enthalpy 0.242687 Eh
Thermal correction to Gibbs Free Energy 0.191420 Eh
Sum of electronic and zero-point Energies -690.994728 Eh
Sum of electronic and thermal Energies -690.982586 Eh
Sum of electronic and thermal Enthalpies -690.981642 Eh
Sum of electronic and thermal Free Energies -691.032909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7878 -0.1570 0.0448 3.7913

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7649 -82.5916 -101.5074 -2.6532 -0.7391 -1.9331

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