GENERAL INFO

Title: 000032383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19589
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: -444.410897918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1671 0.1203 1.1438 3.3694

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8388 -61.2194 -61.3308 -1.4153 3.0683 -1.1907

JOB |

Energies

Energy Value Units
SCF Done: -444.410888921 Eh
Zero-point correction 0.243106 Eh
Thermal correction to Energy 0.254280 Eh
Thermal correction to Enthalpy 0.255224 Eh
Thermal correction to Gibbs Free Energy 0.205692 Eh
Sum of electronic and zero-point Energies -444.167783 Eh
Sum of electronic and thermal Energies -444.156609 Eh
Sum of electronic and thermal Enthalpies -444.155665 Eh
Sum of electronic and thermal Free Energies -444.205197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1653 -0.0646 1.1533 3.3695

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5366 -61.0839 -61.5222 -1.5471 -3.0285 1.1832

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