GENERAL INFO

Title: 000159027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 N 1 O 1
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: -404.000660498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1624 1.9011 -0.2253 4.5816

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3683 -52.1129 -54.7368 5.9691 -1.2151 -0.0259

JOB |

Energies

Energy Value Units
SCF Done: -404.000628984 Eh
Zero-point correction 0.191894 Eh
Thermal correction to Energy 0.201479 Eh
Thermal correction to Enthalpy 0.202423 Eh
Thermal correction to Gibbs Free Energy 0.157601 Eh
Sum of electronic and zero-point Energies -403.808735 Eh
Sum of electronic and thermal Energies -403.799150 Eh
Sum of electronic and thermal Enthalpies -403.798206 Eh
Sum of electronic and thermal Free Energies -403.843028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0994 2.0451 0.0653 4.5816

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4159 -52.7185 -54.6927 -6.7303 -0.7158 0.0769

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