GENERAL INFO

Title: 000066922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 26 N 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: -581.500837085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 -0.1517 -0.0004 0.1517

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5948 -89.4807 -91.3342 0.0129 -5.1255 -0.0112

JOB |

Energies

Energy Value Units
SCF Done: -581.500834751 Eh
Zero-point correction 0.360579 Eh
Thermal correction to Energy 0.379626 Eh
Thermal correction to Enthalpy 0.380570 Eh
Thermal correction to Gibbs Free Energy 0.310627 Eh
Sum of electronic and zero-point Energies -581.140256 Eh
Sum of electronic and thermal Energies -581.121209 Eh
Sum of electronic and thermal Enthalpies -581.120265 Eh
Sum of electronic and thermal Free Energies -581.190208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 0.1517 0.0003 0.1517

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3883 -89.4975 -91.5409 0.0004 5.0042 -0.0016

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