GENERAL INFO

Title: 000089666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 N 1 O 2
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: -437.423737472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9925 1.5187 -0.0467 3.3562

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5923 -45.9121 -50.7839 -4.1897 -1.7251 -1.5394

JOB |

Energies

Energy Value Units
SCF Done: -437.423742667 Eh
Zero-point correction 0.122280 Eh
Thermal correction to Energy 0.130235 Eh
Thermal correction to Enthalpy 0.131179 Eh
Thermal correction to Gibbs Free Energy 0.089098 Eh
Sum of electronic and zero-point Energies -437.301462 Eh
Sum of electronic and thermal Energies -437.293508 Eh
Sum of electronic and thermal Enthalpies -437.292563 Eh
Sum of electronic and thermal Free Energies -437.334645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8972 1.6351 0.4436 3.3562

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3282 -45.1069 -51.0976 -1.9643 -2.3867 0.2548

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