GENERAL INFO

Title: 000092461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 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: -520.567188523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0982 -3.9197 1.2232 4.1073

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1919 -80.7104 -71.9384 -3.8036 -0.7849 2.1077

JOB |

Energies

Energy Value Units
SCF Done: -520.567237522 Eh
Zero-point correction 0.256129 Eh
Thermal correction to Energy 0.267717 Eh
Thermal correction to Enthalpy 0.268661 Eh
Thermal correction to Gibbs Free Energy 0.218598 Eh
Sum of electronic and zero-point Energies -520.311109 Eh
Sum of electronic and thermal Energies -520.299521 Eh
Sum of electronic and thermal Enthalpies -520.298577 Eh
Sum of electronic and thermal Free Energies -520.348639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1613 -3.9668 1.0520 4.1071

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0978 -81.0377 -71.7433 -3.4929 -1.0091 1.6908

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