GENERAL INFO

Title: 000014301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9416
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: -443.261380174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6535 -2.4829 1.9966 4.1463

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7262 -62.4838 -60.7270 -5.9311 6.9572 0.3071

JOB |

Energies

Energy Value Units
SCF Done: -443.261432138 Eh
Zero-point correction 0.221155 Eh
Thermal correction to Energy 0.231614 Eh
Thermal correction to Enthalpy 0.232558 Eh
Thermal correction to Gibbs Free Energy 0.184977 Eh
Sum of electronic and zero-point Energies -443.040277 Eh
Sum of electronic and thermal Energies -443.029819 Eh
Sum of electronic and thermal Enthalpies -443.028874 Eh
Sum of electronic and thermal Free Energies -443.076455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5686 -2.6496 1.8908 4.1464

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2804 -62.4919 -61.5609 -6.6248 6.8592 0.6017

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