GENERAL INFO

Title: 000234372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15N
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: -444.015979365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6655 0.2611 -1.2741 1.4610

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1244 -64.6705 -68.6289 -2.0881 -0.5054 -1.6408

JOB |

Energies

Energy Value Units
SCF Done: -444.015981242 Eh
Zero-point correction 0.219093 Eh
Thermal correction to Energy 0.232832 Eh
Thermal correction to Enthalpy 0.233776 Eh
Thermal correction to Gibbs Free Energy 0.178025 Eh
Sum of electronic and zero-point Energies -443.796888 Eh
Sum of electronic and thermal Energies -443.783150 Eh
Sum of electronic and thermal Enthalpies -443.782205 Eh
Sum of electronic and thermal Free Energies -443.837956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6512 -0.3274 1.2662 1.4610

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2894 -64.6545 -68.7946 2.1511 0.3386 -1.4154

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