GENERAL INFO

Title: 000101194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 N 1 O 1
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: -364.752324830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4666 0.2150 -0.7794 4.5392

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5977 -43.7552 -48.3197 -0.3562 1.5002 -0.3317

JOB |

Energies

Energy Value Units
SCF Done: -364.752334666 Eh
Zero-point correction 0.163523 Eh
Thermal correction to Energy 0.172009 Eh
Thermal correction to Enthalpy 0.172953 Eh
Thermal correction to Gibbs Free Energy 0.130666 Eh
Sum of electronic and zero-point Energies -364.588812 Eh
Sum of electronic and thermal Energies -364.580326 Eh
Sum of electronic and thermal Enthalpies -364.579382 Eh
Sum of electronic and thermal Free Energies -364.621668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4152 0.5118 -0.9215 4.5393

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8563 -43.9469 -48.3978 -1.6128 1.8939 -0.2724

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