GENERAL INFO

Title: 000025338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 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: -438.669989372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3427 4.6781 -4.5683 6.6751

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8083 -52.3400 -56.8508 4.0172 -4.6181 2.1120

JOB |

Energies

Energy Value Units
SCF Done: -438.669976538 Eh
Zero-point correction 0.142929 Eh
Thermal correction to Energy 0.152748 Eh
Thermal correction to Enthalpy 0.153692 Eh
Thermal correction to Gibbs Free Energy 0.106269 Eh
Sum of electronic and zero-point Energies -438.527048 Eh
Sum of electronic and thermal Energies -438.517229 Eh
Sum of electronic and thermal Enthalpies -438.516285 Eh
Sum of electronic and thermal Free Energies -438.563707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0763 -6.5877 0.0047 6.6750

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3263 -56.7607 -52.5377 -5.7354 -0.0187 0.0018

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