GENERAL INFO

Title: 000260496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159450
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: -364.710117186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1600 0.5411 -0.8205 4.2745

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5525 -48.7683 -47.0721 -6.6369 0.4395 3.1412

JOB |

Energies

Energy Value Units
SCF Done: -364.710101377 Eh
Zero-point correction 0.159525 Eh
Thermal correction to Energy 0.169343 Eh
Thermal correction to Enthalpy 0.170287 Eh
Thermal correction to Gibbs Free Energy 0.125044 Eh
Sum of electronic and zero-point Energies -364.550577 Eh
Sum of electronic and thermal Energies -364.540759 Eh
Sum of electronic and thermal Enthalpies -364.539814 Eh
Sum of electronic and thermal Free Energies -364.585057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1933 -0.4156 -0.7178 4.2745

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9211 -47.5929 -48.3145 -6.1075 -2.4818 -3.5005

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