GENERAL INFO

Title: 000219601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128761
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: -364.699954014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5366 3.5423 1.5857 5.2507

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5625 -48.8512 -50.6516 -3.7255 -2.4612 0.0079

JOB |

Energies

Energy Value Units
SCF Done: -364.699967537 Eh
Zero-point correction 0.158689 Eh
Thermal correction to Energy 0.168737 Eh
Thermal correction to Enthalpy 0.169681 Eh
Thermal correction to Gibbs Free Energy 0.124672 Eh
Sum of electronic and zero-point Energies -364.541278 Eh
Sum of electronic and thermal Energies -364.531230 Eh
Sum of electronic and thermal Enthalpies -364.530286 Eh
Sum of electronic and thermal Free Energies -364.575296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3854 -4.6760 -0.1272 5.2508

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6927 -52.5679 -50.2588 5.6636 0.8123 -0.1034

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