GENERAL INFO

Title: 000136602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 N 1
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: -366.893879277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 1.9894 -0.3666 2.0229

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5161 -53.4615 -58.6860 0.0007 0.0019 -2.6291

JOB |

Energies

Energy Value Units
SCF Done: -366.893901095 Eh
Zero-point correction 0.192058 Eh
Thermal correction to Energy 0.202029 Eh
Thermal correction to Enthalpy 0.202973 Eh
Thermal correction to Gibbs Free Energy 0.155979 Eh
Sum of electronic and zero-point Energies -366.701844 Eh
Sum of electronic and thermal Energies -366.691872 Eh
Sum of electronic and thermal Enthalpies -366.690928 Eh
Sum of electronic and thermal Free Energies -366.737922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -1.9066 -0.6753 2.0227

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5164 -54.6291 -57.7388 0.0011 -0.0022 3.2733

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