GENERAL INFO

Title: 000021994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 10 N 2 O 5
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: -1099.86757340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7873 -4.0773 -0.2872 6.2948

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0624 -114.3954 -133.8897 19.8929 1.5925 0.8126

JOB |

Energies

Energy Value Units
SCF Done: -1099.86756960 Eh
Zero-point correction 0.229362 Eh
Thermal correction to Energy 0.248145 Eh
Thermal correction to Enthalpy 0.249090 Eh
Thermal correction to Gibbs Free Energy 0.179608 Eh
Sum of electronic and zero-point Energies -1099.638207 Eh
Sum of electronic and thermal Energies -1099.619424 Eh
Sum of electronic and thermal Enthalpies -1099.618480 Eh
Sum of electronic and thermal Free Energies -1099.687961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8234 -4.0446 0.0127 6.2948

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1176 -113.5108 -133.9113 -19.1271 -0.0442 0.0058

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