GENERAL INFO

Title: 000098060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -460.208873507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8894 -0.2995 0.4095 1.0239

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1569 -64.6368 -66.9993 -1.4800 -0.5888 -1.6244

JOB |

Energies

Energy Value Units
SCF Done: -460.208842112 Eh
Zero-point correction 0.215083 Eh
Thermal correction to Energy 0.226515 Eh
Thermal correction to Enthalpy 0.227459 Eh
Thermal correction to Gibbs Free Energy 0.177826 Eh
Sum of electronic and zero-point Energies -459.993759 Eh
Sum of electronic and thermal Energies -459.982328 Eh
Sum of electronic and thermal Enthalpies -459.981383 Eh
Sum of electronic and thermal Free Energies -460.031016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8084 0.4390 -0.4493 1.0237

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2295 -64.8482 -66.9859 0.6726 0.9104 -1.5919

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