GENERAL INFO

Title: 000137248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -443.241078382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7845 -2.8963 1.6883 4.3580

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7734 -61.5420 -61.8343 7.3367 -2.2899 2.5992

JOB |

Energies

Energy Value Units
SCF Done: -443.241076174 Eh
Zero-point correction 0.221505 Eh
Thermal correction to Energy 0.231676 Eh
Thermal correction to Enthalpy 0.232620 Eh
Thermal correction to Gibbs Free Energy 0.186484 Eh
Sum of electronic and zero-point Energies -443.019571 Eh
Sum of electronic and thermal Energies -443.009400 Eh
Sum of electronic and thermal Enthalpies -443.008456 Eh
Sum of electronic and thermal Free Energies -443.054592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1968 -3.3800 1.6553 4.3579

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9393 -64.8488 -61.7444 7.8118 -1.7444 2.8951

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