GENERAL INFO

Title: 000000590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 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: -479.470781246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9511 -1.5076 0.4384 9.0878

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.3999 -56.6808 -53.5394 4.1695 -1.2945 -0.0594

JOB |

Energies

Energy Value Units
SCF Done: -479.470769266 Eh
Zero-point correction 0.206822 Eh
Thermal correction to Energy 0.218714 Eh
Thermal correction to Enthalpy 0.219658 Eh
Thermal correction to Gibbs Free Energy 0.168519 Eh
Sum of electronic and zero-point Energies -479.263947 Eh
Sum of electronic and thermal Energies -479.252055 Eh
Sum of electronic and thermal Enthalpies -479.251111 Eh
Sum of electronic and thermal Free Energies -479.302251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4182 -1.5439 0.2481 8.5622

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.3067 -56.6612 -53.5851 4.3938 -1.0886 -0.2469

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