GENERAL INFO

Title: 000095759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 6 N 2 O 6
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: -1096.44672755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -6.1345 0.0050 6.1345

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.7270 -133.1524 -121.2669 0.0014 0.0005 0.0115

JOB |

Energies

Energy Value Units
SCF Done: -1096.44672755 Eh
Zero-point correction 0.178329 Eh
Thermal correction to Energy 0.195293 Eh
Thermal correction to Enthalpy 0.196237 Eh
Thermal correction to Gibbs Free Energy 0.131675 Eh
Sum of electronic and zero-point Energies -1096.268398 Eh
Sum of electronic and thermal Energies -1096.251434 Eh
Sum of electronic and thermal Enthalpies -1096.250490 Eh
Sum of electronic and thermal Free Energies -1096.315052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -6.1345 0.0050 6.1345

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.7269 -133.2129 -121.2669 -0.0002 0.0005 0.0112

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