GENERAL INFO

Title: 000154930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 8 O 3
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: -915.294354054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4129 -3.0702 -0.0007 9.9009

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4326 -109.6886 -121.6937 10.1321 0.0036 -0.0020

JOB |

Energies

Energy Value Units
SCF Done: -915.294349244 Eh
Zero-point correction 0.205501 Eh
Thermal correction to Energy 0.219292 Eh
Thermal correction to Enthalpy 0.220236 Eh
Thermal correction to Gibbs Free Energy 0.165299 Eh
Sum of electronic and zero-point Energies -915.088848 Eh
Sum of electronic and thermal Energies -915.075058 Eh
Sum of electronic and thermal Enthalpies -915.074114 Eh
Sum of electronic and thermal Free Energies -915.129050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4393 2.9881 -0.0007 9.9009

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6891 -109.4059 -121.6937 9.6163 -0.0041 0.0021

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