GENERAL INFO

Title: 000094927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 N 2 O 4
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: -871.228092258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0400 -4.1317 0.0004 5.7786

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8068 -113.6758 -94.6607 5.0323 -0.0251 0.0197

JOB |

Energies

Energy Value Units
SCF Done: -871.228093021 Eh
Zero-point correction 0.179701 Eh
Thermal correction to Energy 0.192678 Eh
Thermal correction to Enthalpy 0.193622 Eh
Thermal correction to Gibbs Free Energy 0.138962 Eh
Sum of electronic and zero-point Energies -871.048392 Eh
Sum of electronic and thermal Energies -871.035415 Eh
Sum of electronic and thermal Enthalpies -871.034471 Eh
Sum of electronic and thermal Free Energies -871.089131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0878 -4.0843 -0.0005 5.7786

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0600 -113.4084 -94.6605 5.5864 -0.0158 0.0087

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