GENERAL INFO

Title: 000016819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12158
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: -841.271890847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1604 2.6448 -0.0013 8.5783

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8963 -99.6897 -118.8922 -12.0649 0.0091 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -841.271890404 Eh
Zero-point correction 0.222006 Eh
Thermal correction to Energy 0.236324 Eh
Thermal correction to Enthalpy 0.237268 Eh
Thermal correction to Gibbs Free Energy 0.180322 Eh
Sum of electronic and zero-point Energies -841.049884 Eh
Sum of electronic and thermal Energies -841.035567 Eh
Sum of electronic and thermal Enthalpies -841.034623 Eh
Sum of electronic and thermal Free Energies -841.091569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1569 2.6556 -0.0013 8.5783

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4005 -99.6930 -118.8922 -11.9946 0.0095 0.0007

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