GENERAL INFO

Title: 000139489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 17 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: -406.353753446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9251 -2.7712 -1.2762 3.1881

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5906 -63.3175 -54.0154 1.1900 -0.0317 -2.0846

JOB |

Energies

Energy Value Units
SCF Done: -406.353735108 Eh
Zero-point correction 0.233655 Eh
Thermal correction to Energy 0.246009 Eh
Thermal correction to Enthalpy 0.246953 Eh
Thermal correction to Gibbs Free Energy 0.195795 Eh
Sum of electronic and zero-point Energies -406.120080 Eh
Sum of electronic and thermal Energies -406.107726 Eh
Sum of electronic and thermal Enthalpies -406.106782 Eh
Sum of electronic and thermal Free Energies -406.157941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9003 2.5918 1.6245 3.1886

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5904 -62.7533 -54.8029 -1.2012 -0.2422 -3.3157

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