GENERAL INFO

Title: 000141530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 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: -521.736995678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4934 -0.2188 -0.9981 1.1347

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4068 -67.3640 -78.1139 0.4782 -5.1569 -1.9512

JOB |

Energies

Energy Value Units
SCF Done: -521.736976376 Eh
Zero-point correction 0.278564 Eh
Thermal correction to Energy 0.290460 Eh
Thermal correction to Enthalpy 0.291405 Eh
Thermal correction to Gibbs Free Energy 0.241921 Eh
Sum of electronic and zero-point Energies -521.458413 Eh
Sum of electronic and thermal Energies -521.446516 Eh
Sum of electronic and thermal Enthalpies -521.445572 Eh
Sum of electronic and thermal Free Energies -521.495055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4967 -0.1952 1.0013 1.1347

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3855 -67.2774 -78.2472 -0.6445 -5.1046 1.6557

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