GENERAL INFO

Title: 000179635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 7 N 1 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: -967.308807261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3759 -0.6601 -1.5185 2.8959

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5174 -90.9035 -115.2393 -4.4278 7.1236 1.8081

JOB |

Energies

Energy Value Units
SCF Done: -967.308753715 Eh
Zero-point correction 0.180790 Eh
Thermal correction to Energy 0.196119 Eh
Thermal correction to Enthalpy 0.197063 Eh
Thermal correction to Gibbs Free Energy 0.138209 Eh
Sum of electronic and zero-point Energies -967.127964 Eh
Sum of electronic and thermal Energies -967.112635 Eh
Sum of electronic and thermal Enthalpies -967.111691 Eh
Sum of electronic and thermal Free Energies -967.170545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0933 2.2291 1.4905 2.8958

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5803 -131.3812 -115.1632 2.8677 -0.1837 -7.0295

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