GENERAL INFO

Title: 000018311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 10 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: -728.093110237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3080 3.8709 0.0007 4.0859

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7611 -100.5338 -109.3486 -8.0353 -0.0015 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -728.093110229 Eh
Zero-point correction 0.212837 Eh
Thermal correction to Energy 0.225220 Eh
Thermal correction to Enthalpy 0.226164 Eh
Thermal correction to Gibbs Free Energy 0.174099 Eh
Sum of electronic and zero-point Energies -727.880273 Eh
Sum of electronic and thermal Energies -727.867890 Eh
Sum of electronic and thermal Enthalpies -727.866946 Eh
Sum of electronic and thermal Free Energies -727.919011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3081 -3.8709 0.0007 4.0859

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7615 -100.5139 -109.3486 -8.0325 0.0013 -0.0005

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