GENERAL INFO

Title: 000283878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H24N2
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: -656.370753583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3153 0.6448 -0.1210 0.7279

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8208 -99.5439 -100.1419 0.0527 -2.5845 -0.3340

JOB |

Energies

Energy Value Units
SCF Done: -656.370792858 Eh
Zero-point correction 0.345160 Eh
Thermal correction to Energy 0.365592 Eh
Thermal correction to Enthalpy 0.366537 Eh
Thermal correction to Gibbs Free Energy 0.294301 Eh
Sum of electronic and zero-point Energies -656.025633 Eh
Sum of electronic and thermal Energies -656.005200 Eh
Sum of electronic and thermal Enthalpies -656.004256 Eh
Sum of electronic and thermal Free Energies -656.076492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3071 -0.6494 -0.1198 0.7282

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5377 -99.5609 -100.4413 0.1423 1.8391 0.3043

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