GENERAL INFO

Title: 000045730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 28 N 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -527.851871084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 3.6132 0.0000 3.6132

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3287 -62.6423 -74.7271 -0.0002 0.3430 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -527.851786166 Eh
Zero-point correction 0.383970 Eh
Thermal correction to Energy 0.401973 Eh
Thermal correction to Enthalpy 0.402917 Eh
Thermal correction to Gibbs Free Energy 0.337489 Eh
Sum of electronic and zero-point Energies -527.467816 Eh
Sum of electronic and thermal Energies -527.449813 Eh
Sum of electronic and thermal Enthalpies -527.448869 Eh
Sum of electronic and thermal Free Energies -527.514298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 3.6428 0.0000 3.6428

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3129 -62.5981 -74.7446 0.0007 0.0866 0.0000

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