GENERAL INFO

Title: 000230439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H10O3
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: -916.406369783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7813 0.0709 -0.0001 6.7816

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0670 -106.1997 -115.8177 -0.3864 0.0006 -0.0026

JOB |

Energies

Energy Value Units
SCF Done: -916.406370447 Eh
Zero-point correction 0.226036 Eh
Thermal correction to Energy 0.240721 Eh
Thermal correction to Enthalpy 0.241665 Eh
Thermal correction to Gibbs Free Energy 0.184319 Eh
Sum of electronic and zero-point Energies -916.180335 Eh
Sum of electronic and thermal Energies -916.165649 Eh
Sum of electronic and thermal Enthalpies -916.164705 Eh
Sum of electronic and thermal Free Energies -916.222051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7816 0.0019 -0.0001 6.7816

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6363 -106.1956 -115.8176 0.0095 -0.0002 0.0000

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