GENERAL INFO

Title: 000125889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -519.578751695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6635 -0.2663 -1.2215 1.4153

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9595 -64.5717 -68.9166 -1.8358 4.0419 0.5848

JOB |

Energies

Energy Value Units
SCF Done: -519.578682710 Eh
Zero-point correction 0.244891 Eh
Thermal correction to Energy 0.258421 Eh
Thermal correction to Enthalpy 0.259365 Eh
Thermal correction to Gibbs Free Energy 0.204901 Eh
Sum of electronic and zero-point Energies -519.333791 Eh
Sum of electronic and thermal Energies -519.320261 Eh
Sum of electronic and thermal Enthalpies -519.319317 Eh
Sum of electronic and thermal Free Energies -519.373782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5204 0.0602 -1.3144 1.4150

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4107 -64.6838 -69.4955 -2.1536 -3.7947 -1.4131

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