GENERAL INFO

Title: 000130407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 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: -518.354526006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7923 -1.7016 -0.4302 2.5086

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8072 -64.3551 -68.6200 -3.0417 0.4660 -4.9800

JOB |

Energies

Energy Value Units
SCF Done: -518.354504143 Eh
Zero-point correction 0.225136 Eh
Thermal correction to Energy 0.235846 Eh
Thermal correction to Enthalpy 0.236790 Eh
Thermal correction to Gibbs Free Energy 0.189263 Eh
Sum of electronic and zero-point Energies -518.129368 Eh
Sum of electronic and thermal Energies -518.118658 Eh
Sum of electronic and thermal Enthalpies -518.117714 Eh
Sum of electronic and thermal Free Energies -518.165242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7712 1.7075 0.4908 2.5087

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6380 -64.1258 -69.0529 3.1600 -0.3888 -4.7843

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