GENERAL INFO

Title: 000232000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H8O3
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: -839.151555212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -7.6041 0.0002 7.6041

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0450 -116.2658 -110.8457 -0.0001 0.0003 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -839.151555212 Eh
Zero-point correction 0.192347 Eh
Thermal correction to Energy 0.205704 Eh
Thermal correction to Enthalpy 0.206648 Eh
Thermal correction to Gibbs Free Energy 0.152440 Eh
Sum of electronic and zero-point Energies -838.959208 Eh
Sum of electronic and thermal Energies -838.945851 Eh
Sum of electronic and thermal Enthalpies -838.944907 Eh
Sum of electronic and thermal Free Energies -838.999115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -7.6041 0.0002 7.6041

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0450 -115.7439 -110.8456 0.0001 0.0003 0.0001

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