GENERAL INFO

Title: 000138008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70549
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: -366.844793819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1384 -0.5022 0.4762 0.7058

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6152 -53.6593 -55.6345 0.8386 1.6381 1.7298

JOB |

Energies

Energy Value Units
SCF Done: -366.844750593 Eh
Zero-point correction 0.194200 Eh
Thermal correction to Energy 0.202101 Eh
Thermal correction to Enthalpy 0.203045 Eh
Thermal correction to Gibbs Free Energy 0.162266 Eh
Sum of electronic and zero-point Energies -366.650551 Eh
Sum of electronic and thermal Energies -366.642650 Eh
Sum of electronic and thermal Enthalpies -366.641706 Eh
Sum of electronic and thermal Free Energies -366.682485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0941 -0.3779 0.5884 0.7057

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5021 -52.9201 -56.4512 1.2427 1.2355 1.0304

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