GENERAL INFO

Title: 000089173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58260
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: -557.996946165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4499 2.6113 -0.7713 6.0922

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.8448 -66.8414 -65.1142 0.0929 -1.7286 2.5941

JOB |

Energies

Energy Value Units
SCF Done: -557.996936717 Eh
Zero-point correction 0.265803 Eh
Thermal correction to Energy 0.279392 Eh
Thermal correction to Enthalpy 0.280336 Eh
Thermal correction to Gibbs Free Energy 0.223512 Eh
Sum of electronic and zero-point Energies -557.731134 Eh
Sum of electronic and thermal Energies -557.717545 Eh
Sum of electronic and thermal Enthalpies -557.716601 Eh
Sum of electronic and thermal Free Energies -557.773425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4642 2.5550 0.5168 6.0542

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.8219 -67.0756 -64.9995 -0.5556 -1.5435 -2.6232

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