GENERAL INFO

Title: 000102023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -558.569131730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5246 -2.4985 0.5961 3.6015

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1602 -84.6502 -76.3616 0.8228 2.3359 -2.3956

JOB |

Energies

Energy Value Units
SCF Done: -558.569145252 Eh
Zero-point correction 0.257752 Eh
Thermal correction to Energy 0.271147 Eh
Thermal correction to Enthalpy 0.272091 Eh
Thermal correction to Gibbs Free Energy 0.217835 Eh
Sum of electronic and zero-point Energies -558.311393 Eh
Sum of electronic and thermal Energies -558.297998 Eh
Sum of electronic and thermal Enthalpies -558.297054 Eh
Sum of electronic and thermal Free Energies -558.351311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4361 1.7659 1.9783 3.6009

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7163 -76.4215 -84.8654 1.4135 -1.3763 -2.4003

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