GENERAL INFO

Title: 000135541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68864
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: -766.172756625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7244 -2.8679 0.0000 3.9556

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4148 -101.7806 -113.0939 14.3735 0.0017 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -766.172746098 Eh
Zero-point correction 0.219571 Eh
Thermal correction to Energy 0.231905 Eh
Thermal correction to Enthalpy 0.232849 Eh
Thermal correction to Gibbs Free Energy 0.181475 Eh
Sum of electronic and zero-point Energies -765.953175 Eh
Sum of electronic and thermal Energies -765.940841 Eh
Sum of electronic and thermal Enthalpies -765.939897 Eh
Sum of electronic and thermal Free Energies -765.991271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7964 2.7976 0.0000 3.9555

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9611 -100.9749 -113.0943 -14.2600 -0.0015 -0.0017

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