GENERAL INFO

Title: 000111481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88452
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: -557.926649860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5340 4.5421 1.2257 4.7348

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0838 -57.5395 -67.6770 2.9103 2.0896 -0.3116

JOB |

Energies

Energy Value Units
SCF Done: -557.926594100 Eh
Zero-point correction 0.265623 Eh
Thermal correction to Energy 0.278380 Eh
Thermal correction to Enthalpy 0.279324 Eh
Thermal correction to Gibbs Free Energy 0.227058 Eh
Sum of electronic and zero-point Energies -557.660971 Eh
Sum of electronic and thermal Energies -557.648214 Eh
Sum of electronic and thermal Enthalpies -557.647270 Eh
Sum of electronic and thermal Free Energies -557.699536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0748 4.1820 -0.8615 4.2705

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2981 -59.4084 -66.4645 -1.9771 4.3376 1.5996

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