GENERAL INFO

Title: 000202119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121399
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 N 1 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -557.972255898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5753 0.1248 -0.0069 10.5761

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9322 -62.5872 -63.4170 5.2464 -3.4415 -0.1181

JOB |

Energies

Energy Value Units
SCF Done: -557.972193330 Eh
Zero-point correction 0.263733 Eh
Thermal correction to Energy 0.277339 Eh
Thermal correction to Enthalpy 0.278283 Eh
Thermal correction to Gibbs Free Energy 0.223961 Eh
Sum of electronic and zero-point Energies -557.708460 Eh
Sum of electronic and thermal Energies -557.694854 Eh
Sum of electronic and thermal Enthalpies -557.693910 Eh
Sum of electronic and thermal Free Energies -557.748232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1155 -0.2177 0.2799 10.1218

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6857 -62.6531 -63.5574 6.0311 2.0036 -0.2313

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