GENERAL INFO

Title: 000056180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 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: -893.672234149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8785 1.8170 -0.0358 2.6137

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8223 -96.5977 -106.4343 -11.3218 1.1043 -1.7314

JOB |

Energies

Energy Value Units
SCF Done: -893.672196917 Eh
Zero-point correction 0.213372 Eh
Thermal correction to Energy 0.229714 Eh
Thermal correction to Enthalpy 0.230658 Eh
Thermal correction to Gibbs Free Energy 0.167966 Eh
Sum of electronic and zero-point Energies -893.458824 Eh
Sum of electronic and thermal Energies -893.442483 Eh
Sum of electronic and thermal Enthalpies -893.441539 Eh
Sum of electronic and thermal Free Energies -893.504231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9694 -1.7181 0.0123 2.6135

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6189 -97.5322 -106.4727 11.9360 -1.0424 -1.5123

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