GENERAL INFO

Title: 000101020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 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: -406.092943523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0010 0.6043 2.5493 3.9837

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7287 -60.8204 -65.1247 -0.9530 -6.5104 -2.7544

JOB |

Energies

Energy Value Units
SCF Done: -406.092942960 Eh
Zero-point correction 0.216542 Eh
Thermal correction to Energy 0.228896 Eh
Thermal correction to Enthalpy 0.229841 Eh
Thermal correction to Gibbs Free Energy 0.178448 Eh
Sum of electronic and zero-point Energies -405.876401 Eh
Sum of electronic and thermal Energies -405.864046 Eh
Sum of electronic and thermal Enthalpies -405.863102 Eh
Sum of electronic and thermal Free Energies -405.914495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8495 -0.6252 -2.7128 3.9837

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1222 -60.6986 -66.4241 1.0076 6.9494 -2.9730

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