GENERAL INFO

Title: 000084558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54793
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: -439.821912603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0740 0.5064 -0.7506 2.2631

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7411 -49.2120 -54.5128 -1.2118 -13.6763 -1.0161

JOB |

Energies

Energy Value Units
SCF Done: -439.821959076 Eh
Zero-point correction 0.163924 Eh
Thermal correction to Energy 0.175035 Eh
Thermal correction to Enthalpy 0.175979 Eh
Thermal correction to Gibbs Free Energy 0.126127 Eh
Sum of electronic and zero-point Energies -439.658035 Eh
Sum of electronic and thermal Energies -439.646924 Eh
Sum of electronic and thermal Enthalpies -439.645980 Eh
Sum of electronic and thermal Free Energies -439.695832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0166 -0.3780 0.9552 2.2632

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8471 -49.6020 -56.7190 2.4585 14.4099 -2.0063

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