GENERAL INFO

Title: 000125262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -909.463723164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2527 0.8642 -1.1717 10.3555

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8136 -105.2412 -113.1652 -17.8899 5.8454 -3.5074

JOB |

Energies

Energy Value Units
SCF Done: -909.463668641 Eh
Zero-point correction 0.187510 Eh
Thermal correction to Energy 0.202600 Eh
Thermal correction to Enthalpy 0.203544 Eh
Thermal correction to Gibbs Free Energy 0.144843 Eh
Sum of electronic and zero-point Energies -909.276159 Eh
Sum of electronic and thermal Energies -909.261069 Eh
Sum of electronic and thermal Enthalpies -909.260125 Eh
Sum of electronic and thermal Free Energies -909.318826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2059 -1.3014 1.1770 10.3556

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5608 -106.7476 -113.2225 17.8299 -5.9217 -3.1757

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