GENERAL INFO

Title: 000206036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124374
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: -364.728234126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4095 -2.8897 1.2092 3.9520

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7376 -52.1307 -48.5427 5.0208 -2.2838 0.8542

JOB |

Energies

Energy Value Units
SCF Done: -364.728274886 Eh
Zero-point correction 0.161482 Eh
Thermal correction to Energy 0.171334 Eh
Thermal correction to Enthalpy 0.172279 Eh
Thermal correction to Gibbs Free Energy 0.124984 Eh
Sum of electronic and zero-point Energies -364.566793 Eh
Sum of electronic and thermal Energies -364.556941 Eh
Sum of electronic and thermal Enthalpies -364.555996 Eh
Sum of electronic and thermal Free Energies -364.603291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4628 -3.0582 0.4473 3.9520

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4429 -51.7052 -48.2522 6.1092 -0.9354 -0.3430

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