GENERAL INFO

Title: 000069861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -444.206774570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8169 -0.0240 -0.0025 1.8171

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1053 -62.4888 -73.3020 0.1736 0.0125 0.0060

JOB |

Energies

Energy Value Units
SCF Done: -444.206774516 Eh
Zero-point correction 0.224856 Eh
Thermal correction to Energy 0.236665 Eh
Thermal correction to Enthalpy 0.237609 Eh
Thermal correction to Gibbs Free Energy 0.188184 Eh
Sum of electronic and zero-point Energies -443.981918 Eh
Sum of electronic and thermal Energies -443.970110 Eh
Sum of electronic and thermal Enthalpies -443.969166 Eh
Sum of electronic and thermal Free Energies -444.018591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8169 -0.0246 0.0025 1.8171

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7785 -62.4886 -73.3020 -0.1831 0.0119 -0.0001

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