GENERAL INFO

Title: 000265370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166667
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: -364.665897321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5057 2.0393 -0.9059 2.2880

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8998 -52.0477 -48.8537 -8.7829 -2.6211 -1.7992

JOB |

Energies

Energy Value Units
SCF Done: -364.665892562 Eh
Zero-point correction 0.159575 Eh
Thermal correction to Energy 0.169043 Eh
Thermal correction to Enthalpy 0.169988 Eh
Thermal correction to Gibbs Free Energy 0.123737 Eh
Sum of electronic and zero-point Energies -364.506318 Eh
Sum of electronic and thermal Energies -364.496849 Eh
Sum of electronic and thermal Enthalpies -364.495905 Eh
Sum of electronic and thermal Free Energies -364.542156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4561 -2.1625 0.5920 2.2880

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4338 -51.7921 -49.4823 8.0905 3.8448 -2.3372

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