GENERAL INFO

Title: 000144677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 N 2 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: -575.764056783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8331 -1.8936 0.0764 4.2761

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4668 -84.4102 -73.6612 -10.1968 0.3881 0.3832

JOB |

Energies

Energy Value Units
SCF Done: -575.764074049 Eh
Zero-point correction 0.271247 Eh
Thermal correction to Energy 0.283699 Eh
Thermal correction to Enthalpy 0.284643 Eh
Thermal correction to Gibbs Free Energy 0.233303 Eh
Sum of electronic and zero-point Energies -575.492827 Eh
Sum of electronic and thermal Energies -575.480375 Eh
Sum of electronic and thermal Enthalpies -575.479431 Eh
Sum of electronic and thermal Free Energies -575.530771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5990 2.3091 0.0121 4.2761

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5209 -86.9046 -73.6464 10.3346 0.0340 -0.0597

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