GENERAL INFO

Title: 000199405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118848
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: -439.907163695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7698 -1.6848 1.7020 2.5156

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5153 -54.8374 -51.4938 6.4660 -8.8402 -0.8256

JOB |

Energies

Energy Value Units
SCF Done: -439.907094425 Eh
Zero-point correction 0.168769 Eh
Thermal correction to Energy 0.178091 Eh
Thermal correction to Enthalpy 0.179035 Eh
Thermal correction to Gibbs Free Energy 0.132227 Eh
Sum of electronic and zero-point Energies -439.738325 Eh
Sum of electronic and thermal Energies -439.729003 Eh
Sum of electronic and thermal Enthalpies -439.728059 Eh
Sum of electronic and thermal Free Energies -439.774867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5570 -2.1460 -1.1882 2.5155

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5965 -55.4882 -52.9808 -8.3649 -6.5006 0.5871

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