GENERAL INFO

Title: 000287976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H25N
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: -526.237569336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0200 -0.1127 1.2228 1.2281

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2065 -83.6326 -85.1816 -0.4013 -0.9074 -1.0763

JOB |

Energies

Energy Value Units
SCF Done: -526.237537396 Eh
Zero-point correction 0.344946 Eh
Thermal correction to Energy 0.362498 Eh
Thermal correction to Enthalpy 0.363442 Eh
Thermal correction to Gibbs Free Energy 0.297597 Eh
Sum of electronic and zero-point Energies -525.892591 Eh
Sum of electronic and thermal Energies -525.875039 Eh
Sum of electronic and thermal Enthalpies -525.874095 Eh
Sum of electronic and thermal Free Energies -525.939940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0130 -0.1766 1.2154 1.2282

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2824 -83.4775 -85.2747 -0.3801 -1.0420 -0.9125

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