GENERAL INFO

Title: 000048717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -482.506884466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7867 -2.9375 0.7764 4.8550

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1923 -66.8938 -68.2745 9.3963 -1.3861 1.9506

JOB |

Energies

Energy Value Units
SCF Done: -482.506895502 Eh
Zero-point correction 0.247512 Eh
Thermal correction to Energy 0.259470 Eh
Thermal correction to Enthalpy 0.260415 Eh
Thermal correction to Gibbs Free Energy 0.210918 Eh
Sum of electronic and zero-point Energies -482.259383 Eh
Sum of electronic and thermal Energies -482.247425 Eh
Sum of electronic and thermal Enthalpies -482.246481 Eh
Sum of electronic and thermal Free Energies -482.295977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5102 3.2499 0.8309 4.8553

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8363 -68.8953 -68.3523 10.8291 1.4653 -2.1825

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