GENERAL INFO

Title: 000161965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101425
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: -519.292292362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1299 0.6415 0.1963 0.6834

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4231 -70.7494 -72.1026 1.9010 -2.0436 0.4758

JOB |

Energies

Energy Value Units
SCF Done: -519.292310320 Eh
Zero-point correction 0.229148 Eh
Thermal correction to Energy 0.241550 Eh
Thermal correction to Enthalpy 0.242494 Eh
Thermal correction to Gibbs Free Energy 0.190836 Eh
Sum of electronic and zero-point Energies -519.063162 Eh
Sum of electronic and thermal Energies -519.050760 Eh
Sum of electronic and thermal Enthalpies -519.049816 Eh
Sum of electronic and thermal Free Energies -519.101474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1396 0.6439 0.1816 0.6834

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3069 -70.7055 -72.2241 1.7372 -2.0703 0.4586

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