GENERAL INFO

Title: 000265728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166386
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: -839.124012096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2145 1.1194 0.0002 1.6517

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9612 -120.0118 -110.9824 12.1620 0.0000 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -839.124009448 Eh
Zero-point correction 0.191921 Eh
Thermal correction to Energy 0.205374 Eh
Thermal correction to Enthalpy 0.206318 Eh
Thermal correction to Gibbs Free Energy 0.151773 Eh
Sum of electronic and zero-point Energies -838.932088 Eh
Sum of electronic and thermal Energies -838.918635 Eh
Sum of electronic and thermal Enthalpies -838.917691 Eh
Sum of electronic and thermal Free Energies -838.972236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2110 -1.1232 0.0002 1.6517

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8434 -120.0617 -110.9824 11.9925 -0.0007 0.0019

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