GENERAL INFO

Title: 000220654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H8O4
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: -914.275224074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0005 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4446 -127.1677 -116.1769 24.2909 -0.0001 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -914.275227825 Eh
Zero-point correction 0.195433 Eh
Thermal correction to Energy 0.209992 Eh
Thermal correction to Enthalpy 0.210936 Eh
Thermal correction to Gibbs Free Energy 0.153402 Eh
Sum of electronic and zero-point Energies -914.079795 Eh
Sum of electronic and thermal Energies -914.065236 Eh
Sum of electronic and thermal Enthalpies -914.064292 Eh
Sum of electronic and thermal Free Energies -914.121826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0005 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5548 -127.0573 -116.1770 24.3897 0.0001 0.0002

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