GENERAL INFO

Title: 000154725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97474
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: -947.361732321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9177 -6.5162 0.0005 9.5034

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1983 -109.7044 -120.3672 11.3117 0.0006 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -947.361735488 Eh
Zero-point correction 0.193236 Eh
Thermal correction to Energy 0.207648 Eh
Thermal correction to Enthalpy 0.208592 Eh
Thermal correction to Gibbs Free Energy 0.151132 Eh
Sum of electronic and zero-point Energies -947.168500 Eh
Sum of electronic and thermal Energies -947.154088 Eh
Sum of electronic and thermal Enthalpies -947.153143 Eh
Sum of electronic and thermal Free Energies -947.210603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8826 6.5532 -0.0005 9.5034

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2234 -108.8759 -120.3673 -10.4194 -0.0007 0.0014

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