GENERAL INFO

Title: 000256501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H27N
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: -527.466240596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5394 0.9243 -0.5888 1.2215

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5963 -80.0695 -88.7982 1.6262 -3.3214 0.4904

JOB |

Energies

Energy Value Units
SCF Done: -527.466229261 Eh
Zero-point correction 0.369357 Eh
Thermal correction to Energy 0.386627 Eh
Thermal correction to Enthalpy 0.387572 Eh
Thermal correction to Gibbs Free Energy 0.324381 Eh
Sum of electronic and zero-point Energies -527.096873 Eh
Sum of electronic and thermal Energies -527.079602 Eh
Sum of electronic and thermal Enthalpies -527.078658 Eh
Sum of electronic and thermal Free Energies -527.141849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5525 -0.9297 0.5676 1.2214

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6975 -80.0749 -88.7262 -1.6319 3.3091 0.6103

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