GENERAL INFO

Title: 000147229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 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: -1025.90065822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 0.0002 -0.0002 0.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.6581 -111.3589 -124.3142 -0.0012 0.0101 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -1025.90065822 Eh
Zero-point correction 0.251809 Eh
Thermal correction to Energy 0.268580 Eh
Thermal correction to Enthalpy 0.269524 Eh
Thermal correction to Gibbs Free Energy 0.206929 Eh
Sum of electronic and zero-point Energies -1025.648850 Eh
Sum of electronic and thermal Energies -1025.632078 Eh
Sum of electronic and thermal Enthalpies -1025.631134 Eh
Sum of electronic and thermal Free Energies -1025.693729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 0.0002 -0.0002 0.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.6582 -111.3589 -124.3142 -0.0002 0.0101 0.0012

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