GENERAL INFO

Title: 000279717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H11NO
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: -402.778986347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8711 -2.8355 -0.8306 4.1199

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0888 -52.2856 -54.9135 8.3145 1.7525 -0.8368

JOB |

Energies

Energy Value Units
SCF Done: -402.779034677 Eh
Zero-point correction 0.168916 Eh
Thermal correction to Energy 0.177809 Eh
Thermal correction to Enthalpy 0.178754 Eh
Thermal correction to Gibbs Free Energy 0.135027 Eh
Sum of electronic and zero-point Energies -402.610119 Eh
Sum of electronic and thermal Energies -402.601225 Eh
Sum of electronic and thermal Enthalpies -402.600281 Eh
Sum of electronic and thermal Free Energies -402.644008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7027 3.0856 0.3853 4.1200

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9826 -53.5242 -54.5524 -8.7209 -0.5496 -0.1705

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