GENERAL INFO

Title: 000287929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184554
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: -364.614021990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7654 0.6791 -2.3988 2.6079

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3545 -48.1211 -49.4278 1.9640 -7.5130 0.8887

JOB |

Energies

Energy Value Units
SCF Done: -364.614012964 Eh
Zero-point correction 0.158550 Eh
Thermal correction to Energy 0.168746 Eh
Thermal correction to Enthalpy 0.169691 Eh
Thermal correction to Gibbs Free Energy 0.122720 Eh
Sum of electronic and zero-point Energies -364.455463 Eh
Sum of electronic and thermal Energies -364.445267 Eh
Sum of electronic and thermal Enthalpies -364.444322 Eh
Sum of electronic and thermal Free Energies -364.491293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7756 1.0616 2.2523 2.6080

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1252 -48.3676 -49.3147 -2.9222 -6.7326 -0.9993

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