GENERAL INFO

Title: 000287987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13N
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: -442.972786092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4891 -0.1706 0.5661 2.5583

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3591 -60.6191 -70.3884 -0.2770 0.1603 1.0854

JOB |

Energies

Energy Value Units
SCF Done: -442.972806035 Eh
Zero-point correction 0.204284 Eh
Thermal correction to Energy 0.214367 Eh
Thermal correction to Enthalpy 0.215311 Eh
Thermal correction to Gibbs Free Energy 0.168622 Eh
Sum of electronic and zero-point Energies -442.768522 Eh
Sum of electronic and thermal Energies -442.758439 Eh
Sum of electronic and thermal Enthalpies -442.757495 Eh
Sum of electronic and thermal Free Energies -442.804184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4575 -0.3300 0.6297 2.5583

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9471 -60.7209 -70.1306 -0.3215 0.6482 1.5272

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