GENERAL INFO

Title: 000116743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93468
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: -406.106403061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2536 -3.1250 1.7579 3.7984

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3442 -69.6142 -60.8404 -8.8964 2.9172 1.6001

JOB |

Energies

Energy Value Units
SCF Done: -406.106357597 Eh
Zero-point correction 0.216129 Eh
Thermal correction to Energy 0.228639 Eh
Thermal correction to Enthalpy 0.229584 Eh
Thermal correction to Gibbs Free Energy 0.176971 Eh
Sum of electronic and zero-point Energies -405.890229 Eh
Sum of electronic and thermal Energies -405.877718 Eh
Sum of electronic and thermal Enthalpies -405.876774 Eh
Sum of electronic and thermal Free Energies -405.929387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0966 -3.3022 1.5236 3.7985

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4253 -71.2504 -60.4877 -8.6879 2.2582 0.9528

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