GENERAL INFO

Title: 000226274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H11NO
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: -364.756292078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5613 -2.0999 -3.2412 3.9026

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9638 -48.3438 -49.1226 -5.2669 -7.5866 1.1499

JOB |

Energies

Energy Value Units
SCF Done: -364.756269002 Eh
Zero-point correction 0.164887 Eh
Thermal correction to Energy 0.172301 Eh
Thermal correction to Enthalpy 0.173246 Eh
Thermal correction to Gibbs Free Energy 0.132463 Eh
Sum of electronic and zero-point Energies -364.591382 Eh
Sum of electronic and thermal Energies -364.583968 Eh
Sum of electronic and thermal Enthalpies -364.583023 Eh
Sum of electronic and thermal Free Energies -364.623806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1661 -2.0564 -3.3128 3.9027

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0852 -49.8605 -49.6673 -4.7342 -7.3668 -0.1774

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