GENERAL INFO

Title: 000077726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55619
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: -442.999010175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8826 -0.0001 0.0010 2.8826

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2380 -60.5002 -70.2936 -0.0001 0.0013 0.7227

JOB |

Energies

Energy Value Units
SCF Done: -442.999006490 Eh
Zero-point correction 0.206579 Eh
Thermal correction to Energy 0.216002 Eh
Thermal correction to Enthalpy 0.216946 Eh
Thermal correction to Gibbs Free Energy 0.171764 Eh
Sum of electronic and zero-point Energies -442.792428 Eh
Sum of electronic and thermal Energies -442.783004 Eh
Sum of electronic and thermal Enthalpies -442.782060 Eh
Sum of electronic and thermal Free Energies -442.827243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8829 0.0000 0.0008 2.8829

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9859 -60.4797 -70.3140 0.0001 0.0002 -0.5675

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