GENERAL INFO

Title: 000283964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12O
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: -691.188439102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0593 -2.5671 2.1584 3.3544

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3712 -97.3288 -99.2384 -3.6820 1.9538 -1.2462

JOB |

Energies

Energy Value Units
SCF Done: -691.188430248 Eh
Zero-point correction 0.228525 Eh
Thermal correction to Energy 0.241190 Eh
Thermal correction to Enthalpy 0.242134 Eh
Thermal correction to Gibbs Free Energy 0.188962 Eh
Sum of electronic and zero-point Energies -690.959905 Eh
Sum of electronic and thermal Energies -690.947240 Eh
Sum of electronic and thermal Enthalpies -690.946296 Eh
Sum of electronic and thermal Free Energies -690.999468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3370 -3.3259 0.2770 3.3544

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7105 -96.9816 -99.7099 -3.0497 0.4662 -0.1463

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