GENERAL INFO

Title: 000022187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 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: -519.340501302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0947 2.6527 0.8968 4.1735

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5236 -79.8855 -70.3550 2.9938 1.6450 -6.2166

JOB |

Energies

Energy Value Units
SCF Done: -519.340484121 Eh
Zero-point correction 0.230782 Eh
Thermal correction to Energy 0.243005 Eh
Thermal correction to Enthalpy 0.243949 Eh
Thermal correction to Gibbs Free Energy 0.191822 Eh
Sum of electronic and zero-point Energies -519.109703 Eh
Sum of electronic and thermal Energies -519.097479 Eh
Sum of electronic and thermal Enthalpies -519.096535 Eh
Sum of electronic and thermal Free Energies -519.148662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1076 2.6364 0.9000 4.1735

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6955 -80.0932 -70.1937 3.6821 1.6189 -6.0747

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