GENERAL INFO

Title: 000242208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146212
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H28N2
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: -658.831764536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9512 -1.3504 -2.5579 3.4891

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5436 -100.9222 -105.3969 -8.1757 -21.3256 -1.4722

JOB |

Energies

Energy Value Units
SCF Done: -658.831760965 Eh
Zero-point correction 0.395541 Eh
Thermal correction to Energy 0.416659 Eh
Thermal correction to Enthalpy 0.417603 Eh
Thermal correction to Gibbs Free Energy 0.341296 Eh
Sum of electronic and zero-point Energies -658.436220 Eh
Sum of electronic and thermal Energies -658.415102 Eh
Sum of electronic and thermal Enthalpies -658.414158 Eh
Sum of electronic and thermal Free Energies -658.490465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9374 -1.3189 2.5848 3.4891

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8431 -100.5565 -106.2581 8.0474 -22.0509 1.1720

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