GENERAL INFO

Title: 000022499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 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: -519.324360879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5316 1.4936 0.2730 2.1566

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3454 -67.3697 -74.4750 7.1783 1.1851 2.0596

JOB |

Energies

Energy Value Units
SCF Done: -519.324367811 Eh
Zero-point correction 0.226515 Eh
Thermal correction to Energy 0.239506 Eh
Thermal correction to Enthalpy 0.240451 Eh
Thermal correction to Gibbs Free Energy 0.188256 Eh
Sum of electronic and zero-point Energies -519.097853 Eh
Sum of electronic and thermal Energies -519.084861 Eh
Sum of electronic and thermal Enthalpies -519.083917 Eh
Sum of electronic and thermal Free Energies -519.136112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5181 1.5310 -0.0517 2.1567

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4789 -66.9955 -75.0110 7.4346 -0.3339 0.4721

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