GENERAL INFO

Title: 000013013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 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: -439.831739859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1954 -1.4987 2.3970 2.8337

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.4010 -58.6499 -56.3040 -2.1971 2.9430 3.0241

JOB |

Energies

Energy Value Units
SCF Done: -439.831740568 Eh
Zero-point correction 0.165445 Eh
Thermal correction to Energy 0.175792 Eh
Thermal correction to Enthalpy 0.176736 Eh
Thermal correction to Gibbs Free Energy 0.128654 Eh
Sum of electronic and zero-point Energies -439.666296 Eh
Sum of electronic and thermal Energies -439.655948 Eh
Sum of electronic and thermal Enthalpies -439.655004 Eh
Sum of electronic and thermal Free Energies -439.703086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0590 -2.5693 1.1941 2.8338

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.7722 -59.7030 -53.8113 -4.2745 1.9855 -0.5628

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