GENERAL INFO

Title: 000023624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15943
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: -442.962204770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3208 0.0007 0.9543 1.6295

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0143 -60.8373 -67.2713 -0.0040 3.6033 0.0062

JOB |

Energies

Energy Value Units
SCF Done: -442.962204721 Eh
Zero-point correction 0.203946 Eh
Thermal correction to Energy 0.213583 Eh
Thermal correction to Enthalpy 0.214527 Eh
Thermal correction to Gibbs Free Energy 0.167942 Eh
Sum of electronic and zero-point Energies -442.758259 Eh
Sum of electronic and thermal Energies -442.748622 Eh
Sum of electronic and thermal Enthalpies -442.747678 Eh
Sum of electronic and thermal Free Energies -442.794262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3196 -0.0016 -0.9560 1.6295

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9094 -60.8373 -67.3632 0.0006 -3.6267 0.0020

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