GENERAL INFO

Title: 000102575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 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: -384.075706333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0759 0.1208 0.0645 0.1566

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5400 -61.6600 -52.2849 -6.0589 0.4063 0.1324

JOB |

Energies

Energy Value Units
SCF Done: -384.075705133 Eh
Zero-point correction 0.206739 Eh
Thermal correction to Energy 0.214650 Eh
Thermal correction to Enthalpy 0.215594 Eh
Thermal correction to Gibbs Free Energy 0.174821 Eh
Sum of electronic and zero-point Energies -383.868966 Eh
Sum of electronic and thermal Energies -383.861055 Eh
Sum of electronic and thermal Enthalpies -383.860111 Eh
Sum of electronic and thermal Free Energies -383.900884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0689 0.1305 -0.0526 0.1566

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8538 -62.2299 -52.4027 5.6631 0.9285 -1.0834

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