GENERAL INFO

Title: 000135596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 10 O 2
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: -841.265183797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5063 -0.9337 -0.0012 8.5574

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8937 -97.8367 -118.9780 2.3643 0.0084 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -841.265180188 Eh
Zero-point correction 0.221632 Eh
Thermal correction to Energy 0.235901 Eh
Thermal correction to Enthalpy 0.236845 Eh
Thermal correction to Gibbs Free Energy 0.180192 Eh
Sum of electronic and zero-point Energies -841.043548 Eh
Sum of electronic and thermal Energies -841.029279 Eh
Sum of electronic and thermal Enthalpies -841.028335 Eh
Sum of electronic and thermal Free Energies -841.084988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5046 -0.9488 -0.0012 8.5574

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3990 -97.8640 -118.9779 2.4974 0.0080 -0.0013

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