GENERAL INFO

Title: 000114549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94094
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: -893.682282471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9673 -0.1345 -1.9340 8.1998

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0467 -112.2762 -100.9125 1.0282 12.7726 7.8003

JOB |

Energies

Energy Value Units
SCF Done: -893.682218383 Eh
Zero-point correction 0.213918 Eh
Thermal correction to Energy 0.229151 Eh
Thermal correction to Enthalpy 0.230095 Eh
Thermal correction to Gibbs Free Energy 0.168155 Eh
Sum of electronic and zero-point Energies -893.468301 Eh
Sum of electronic and thermal Energies -893.453068 Eh
Sum of electronic and thermal Enthalpies -893.452123 Eh
Sum of electronic and thermal Free Energies -893.514063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9668 -0.4279 -1.8915 8.1994

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5653 -115.2294 -98.0182 -2.2878 -12.4371 -4.7068

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