GENERAL INFO

Title: 000083146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -518.707677555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6105 1.4174 -0.0305 10.7048

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.2901 -61.9276 -60.2591 -6.7243 -0.1790 0.0071

JOB |

Energies

Energy Value Units
SCF Done: -518.707688763 Eh
Zero-point correction 0.234168 Eh
Thermal correction to Energy 0.247779 Eh
Thermal correction to Enthalpy 0.248723 Eh
Thermal correction to Gibbs Free Energy 0.191981 Eh
Sum of electronic and zero-point Energies -518.473521 Eh
Sum of electronic and thermal Energies -518.459910 Eh
Sum of electronic and thermal Enthalpies -518.458965 Eh
Sum of electronic and thermal Free Energies -518.515707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8590 -1.6862 -0.0034 10.0022

Quadrupole moment

XX YY ZZ XY XZ YZ
-9.1009 -62.1453 -60.2596 -5.7158 -0.0042 0.0042

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