GENERAL INFO

Title: 000000555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8926
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: -479.495552830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3599 -3.0945 -0.5865 4.6054

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0594 -48.9288 -53.3072 4.1937 2.2813 -3.4947

JOB |

Energies

Energy Value Units
SCF Done: -479.495533151 Eh
Zero-point correction 0.209864 Eh
Thermal correction to Energy 0.220506 Eh
Thermal correction to Enthalpy 0.221450 Eh
Thermal correction to Gibbs Free Energy 0.172965 Eh
Sum of electronic and zero-point Energies -479.285670 Eh
Sum of electronic and thermal Energies -479.275027 Eh
Sum of electronic and thermal Enthalpies -479.274083 Eh
Sum of electronic and thermal Free Energies -479.322569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9319 3.1929 -0.5129 4.3651

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.3594 -50.2854 -53.0995 3.6462 -1.7475 3.8466

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