GENERAL INFO

Title: 000220558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133343
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: -444.180016092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2840 0.3453 -0.2562 1.3540

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1322 -61.5006 -71.4027 1.7545 -0.0098 0.9364

JOB |

Energies

Energy Value Units
SCF Done: -444.180026678 Eh
Zero-point correction 0.225553 Eh
Thermal correction to Energy 0.237072 Eh
Thermal correction to Enthalpy 0.238016 Eh
Thermal correction to Gibbs Free Energy 0.188861 Eh
Sum of electronic and zero-point Energies -443.954473 Eh
Sum of electronic and thermal Energies -443.942955 Eh
Sum of electronic and thermal Enthalpies -443.942011 Eh
Sum of electronic and thermal Free Energies -443.991166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2444 0.4096 0.3435 1.3544

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8036 -63.2887 -71.3370 -1.2817 1.0178 -0.7175

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