GENERAL INFO

Title: 000087385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 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: -403.949255181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9560 -0.1716 0.0047 3.9598

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7961 -55.3314 -54.5811 17.0569 -0.1709 0.0117

JOB |

Energies

Energy Value Units
SCF Done: -403.949259478 Eh
Zero-point correction 0.188906 Eh
Thermal correction to Energy 0.200212 Eh
Thermal correction to Enthalpy 0.201156 Eh
Thermal correction to Gibbs Free Energy 0.150738 Eh
Sum of electronic and zero-point Energies -403.760353 Eh
Sum of electronic and thermal Energies -403.749048 Eh
Sum of electronic and thermal Enthalpies -403.748104 Eh
Sum of electronic and thermal Free Energies -403.798521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9583 -0.1073 0.0045 3.9598

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2187 -55.8887 -54.5809 17.5280 -0.0213 0.0011

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