GENERAL INFO

Title: 000080365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -405.185380066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4272 -3.8393 -0.0085 4.0960

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4067 -60.8341 -56.4669 -3.2082 -0.0103 -0.0211

JOB |

Energies

Energy Value Units
SCF Done: -405.185382430 Eh
Zero-point correction 0.211167 Eh
Thermal correction to Energy 0.223211 Eh
Thermal correction to Enthalpy 0.224155 Eh
Thermal correction to Gibbs Free Energy 0.171107 Eh
Sum of electronic and zero-point Energies -404.974215 Eh
Sum of electronic and thermal Energies -404.962171 Eh
Sum of electronic and thermal Enthalpies -404.961227 Eh
Sum of electronic and thermal Free Energies -405.014276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4734 3.8218 0.0024 4.0960

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2605 -61.2296 -56.4669 3.0988 0.0056 -0.0067

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