GENERAL INFO

Title: 000147167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -557.638590681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6450 1.8332 5.3957 5.9313

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2391 -72.3640 -77.5217 3.5734 14.5229 -3.8714

JOB |

Energies

Energy Value Units
SCF Done: -557.638586017 Eh
Zero-point correction 0.251642 Eh
Thermal correction to Energy 0.265268 Eh
Thermal correction to Enthalpy 0.266212 Eh
Thermal correction to Gibbs Free Energy 0.209210 Eh
Sum of electronic and zero-point Energies -557.386944 Eh
Sum of electronic and thermal Energies -557.373318 Eh
Sum of electronic and thermal Enthalpies -557.372374 Eh
Sum of electronic and thermal Free Energies -557.429376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5299 1.7649 -5.4521 5.9313

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9391 -72.2960 -78.5906 -3.5037 15.1602 4.0148

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