GENERAL INFO

Title: 000074158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42585
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: -438.595518527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0292 6.5314 -1.6147 6.8063

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.8335 -60.8164 -54.1100 5.0763 3.0780 -1.5020

JOB |

Energies

Energy Value Units
SCF Done: -438.595523155 Eh
Zero-point correction 0.140480 Eh
Thermal correction to Energy 0.151497 Eh
Thermal correction to Enthalpy 0.152442 Eh
Thermal correction to Gibbs Free Energy 0.102219 Eh
Sum of electronic and zero-point Energies -438.455043 Eh
Sum of electronic and thermal Energies -438.444026 Eh
Sum of electronic and thermal Enthalpies -438.443082 Eh
Sum of electronic and thermal Free Energies -438.493304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9392 -6.3923 2.1406 6.8063

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.1465 -62.7942 -54.3063 -5.7800 -3.0965 0.3343

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