GENERAL INFO

Title: 000277538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H16N2
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: -385.257202870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0939 -1.4949 0.2036 1.5116

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5525 -57.8589 -59.1296 -0.3202 -0.3225 -0.8323

JOB |

Energies

Energy Value Units
SCF Done: -385.257142147 Eh
Zero-point correction 0.221900 Eh
Thermal correction to Energy 0.233880 Eh
Thermal correction to Enthalpy 0.234824 Eh
Thermal correction to Gibbs Free Energy 0.184225 Eh
Sum of electronic and zero-point Energies -385.035242 Eh
Sum of electronic and thermal Energies -385.023262 Eh
Sum of electronic and thermal Enthalpies -385.022318 Eh
Sum of electronic and thermal Free Energies -385.072917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4371 1.4454 0.0729 1.5118

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6989 -57.4681 -59.2318 0.9912 0.2809 0.9399

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