GENERAL INFO

Title: 000071824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 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: -385.275549669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6706 0.5400 -1.4786 1.7110

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6545 -57.9036 -56.1293 -0.2460 5.4056 -0.8519

JOB |

Energies

Energy Value Units
SCF Done: -385.275513960 Eh
Zero-point correction 0.227371 Eh
Thermal correction to Energy 0.237403 Eh
Thermal correction to Enthalpy 0.238347 Eh
Thermal correction to Gibbs Free Energy 0.192348 Eh
Sum of electronic and zero-point Energies -385.048143 Eh
Sum of electronic and thermal Energies -385.038111 Eh
Sum of electronic and thermal Enthalpies -385.037167 Eh
Sum of electronic and thermal Free Energies -385.083166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7237 -0.5469 1.4508 1.7110

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3880 -57.9065 -56.5976 0.2166 -5.1483 -0.7638

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