GENERAL INFO

Title: 000167868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 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: -462.547789917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2009 1.2071 0.2144 1.2424

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6373 -68.9813 -68.5312 -1.1990 0.4642 1.7397

JOB |

Energies

Energy Value Units
SCF Done: -462.547755546 Eh
Zero-point correction 0.257697 Eh
Thermal correction to Energy 0.270120 Eh
Thermal correction to Enthalpy 0.271064 Eh
Thermal correction to Gibbs Free Energy 0.218469 Eh
Sum of electronic and zero-point Energies -462.290059 Eh
Sum of electronic and thermal Energies -462.277636 Eh
Sum of electronic and thermal Enthalpies -462.276692 Eh
Sum of electronic and thermal Free Energies -462.329287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2206 -1.1102 0.5120 1.2423

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7070 -67.3090 -70.2242 0.7256 -1.2463 0.7859

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