GENERAL INFO

Title: 000145511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79281
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: -442.960516046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0558 -0.7667 -0.5785 4.1680

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5141 -64.2302 -63.2155 1.6749 2.1645 -1.4704

JOB |

Energies

Energy Value Units
SCF Done: -442.960513427 Eh
Zero-point correction 0.204971 Eh
Thermal correction to Energy 0.214666 Eh
Thermal correction to Enthalpy 0.215610 Eh
Thermal correction to Gibbs Free Energy 0.170383 Eh
Sum of electronic and zero-point Energies -442.755542 Eh
Sum of electronic and thermal Energies -442.745847 Eh
Sum of electronic and thermal Enthalpies -442.744903 Eh
Sum of electronic and thermal Free Energies -442.790131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0565 0.7601 -0.5829 4.1680

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9985 -64.3281 -63.1442 1.8032 -2.1713 1.4436

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