GENERAL INFO

Title: 000154726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -947.374816537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0162 -3.9426 0.0101 6.3802

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9403 -123.1515 -115.2422 22.0588 0.0235 0.0113

JOB |

Energies

Energy Value Units
SCF Done: -947.374865631 Eh
Zero-point correction 0.193874 Eh
Thermal correction to Energy 0.208055 Eh
Thermal correction to Enthalpy 0.208999 Eh
Thermal correction to Gibbs Free Energy 0.151998 Eh
Sum of electronic and zero-point Energies -947.180991 Eh
Sum of electronic and thermal Energies -947.166811 Eh
Sum of electronic and thermal Enthalpies -947.165867 Eh
Sum of electronic and thermal Free Energies -947.222867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4086 -4.6126 0.0101 6.3806

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7608 -116.6887 -115.2440 21.1062 0.0203 0.0131

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