GENERAL INFO

Title: 000095878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: -442.950835899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1081 -0.8349 0.9264 1.6683

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8201 -66.6946 -64.1065 -0.8230 2.5969 -2.4317

JOB |

Energies

Energy Value Units
SCF Done: -442.950828993 Eh
Zero-point correction 0.202478 Eh
Thermal correction to Energy 0.213107 Eh
Thermal correction to Enthalpy 0.214051 Eh
Thermal correction to Gibbs Free Energy 0.166269 Eh
Sum of electronic and zero-point Energies -442.748351 Eh
Sum of electronic and thermal Energies -442.737722 Eh
Sum of electronic and thermal Enthalpies -442.736778 Eh
Sum of electronic and thermal Free Energies -442.784560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0960 -0.3486 -1.2085 1.6683

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1673 -66.9995 -63.7474 -1.9541 -1.9016 2.2257

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