GENERAL INFO

Title: 000138960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -444.379656103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4788 0.8378 0.0253 0.9653

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1571 -60.3234 -64.6280 -1.9078 0.0926 -0.7044

JOB |

Energies

Energy Value Units
SCF Done: -444.379639444 Eh
Zero-point correction 0.238308 Eh
Thermal correction to Energy 0.251500 Eh
Thermal correction to Enthalpy 0.252444 Eh
Thermal correction to Gibbs Free Energy 0.197685 Eh
Sum of electronic and zero-point Energies -444.141331 Eh
Sum of electronic and thermal Energies -444.128139 Eh
Sum of electronic and thermal Enthalpies -444.127195 Eh
Sum of electronic and thermal Free Energies -444.181954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4955 -0.8249 0.0781 0.9654

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0772 -60.6894 -64.3953 1.8943 -0.3528 -1.1914

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