GENERAL INFO

Title: 000200851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 N 1 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -559.195400963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4029 -1.3655 0.2653 8.5173

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.5363 -67.3282 -58.9815 4.7400 -1.3615 1.6491

JOB |

Energies

Energy Value Units
SCF Done: -559.195379068 Eh
Zero-point correction 0.286305 Eh
Thermal correction to Energy 0.301386 Eh
Thermal correction to Enthalpy 0.302330 Eh
Thermal correction to Gibbs Free Energy 0.244220 Eh
Sum of electronic and zero-point Energies -558.909074 Eh
Sum of electronic and thermal Energies -558.893993 Eh
Sum of electronic and thermal Enthalpies -558.893049 Eh
Sum of electronic and thermal Free Energies -558.951159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7695 -0.1156 -0.7544 6.8124

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.4860 -59.1807 -67.6234 1.0474 1.2590 2.2752

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