GENERAL INFO

Title: 000069911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49517
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: -691.209324228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -1.6395 2.5758 3.0533

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0756 -91.4222 -107.1529 -0.0003 0.0013 8.0066

JOB |

Energies

Energy Value Units
SCF Done: -691.209329107 Eh
Zero-point correction 0.226249 Eh
Thermal correction to Energy 0.238312 Eh
Thermal correction to Enthalpy 0.239256 Eh
Thermal correction to Gibbs Free Energy 0.188002 Eh
Sum of electronic and zero-point Energies -690.983081 Eh
Sum of electronic and thermal Energies -690.971017 Eh
Sum of electronic and thermal Enthalpies -690.970073 Eh
Sum of electronic and thermal Free Energies -691.021328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -1.5990 2.6012 3.0533

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0758 -90.9362 -107.4858 0.0001 0.0009 7.5883

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