GENERAL INFO

Title: 000160331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -766.157114169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4879 -0.8051 0.0000 0.9414

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6927 -94.9496 -116.1943 3.0595 0.0002 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -766.157119770 Eh
Zero-point correction 0.220185 Eh
Thermal correction to Energy 0.232293 Eh
Thermal correction to Enthalpy 0.233237 Eh
Thermal correction to Gibbs Free Energy 0.182338 Eh
Sum of electronic and zero-point Energies -765.936935 Eh
Sum of electronic and thermal Energies -765.924826 Eh
Sum of electronic and thermal Enthalpies -765.923882 Eh
Sum of electronic and thermal Free Energies -765.974782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4846 0.8071 0.0000 0.9414

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7400 -94.9003 -116.1945 3.0824 -0.0002 0.0001

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