GENERAL INFO

Title: 000023625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15942
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: -442.951233388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7390 -0.0768 1.2888 1.4876

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8006 -60.5022 -69.6774 -0.2913 4.7710 0.5043

JOB |

Energies

Energy Value Units
SCF Done: -442.951243715 Eh
Zero-point correction 0.204053 Eh
Thermal correction to Energy 0.214034 Eh
Thermal correction to Enthalpy 0.214978 Eh
Thermal correction to Gibbs Free Energy 0.167986 Eh
Sum of electronic and zero-point Energies -442.747191 Eh
Sum of electronic and thermal Energies -442.737209 Eh
Sum of electronic and thermal Enthalpies -442.736265 Eh
Sum of electronic and thermal Free Energies -442.783258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8336 -0.0095 1.2323 1.4878

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2992 -60.4749 -70.4451 0.0077 -3.8464 -0.0002

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