GENERAL INFO

Title: 000074145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42675
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: -1096.46408377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.6274 -130.8782 -121.2766 -19.7422 -0.0030 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1096.46409481 Eh
Zero-point correction 0.178515 Eh
Thermal correction to Energy 0.195361 Eh
Thermal correction to Enthalpy 0.196305 Eh
Thermal correction to Gibbs Free Energy 0.132337 Eh
Sum of electronic and zero-point Energies -1096.285580 Eh
Sum of electronic and thermal Energies -1096.268734 Eh
Sum of electronic and thermal Enthalpies -1096.267790 Eh
Sum of electronic and thermal Free Energies -1096.331758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.8504 -130.6544 -121.2768 -19.4917 -0.0030 -0.0004

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