GENERAL INFO

Title: 000137649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 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: -441.806378012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6265 0.0006 0.0452 4.6267

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5499 -56.4551 -67.5480 0.0038 -0.2995 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -441.806378038 Eh
Zero-point correction 0.178254 Eh
Thermal correction to Energy 0.189951 Eh
Thermal correction to Enthalpy 0.190895 Eh
Thermal correction to Gibbs Free Energy 0.139975 Eh
Sum of electronic and zero-point Energies -441.628124 Eh
Sum of electronic and thermal Energies -441.616427 Eh
Sum of electronic and thermal Enthalpies -441.615483 Eh
Sum of electronic and thermal Free Energies -441.666403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6263 0.0001 0.0581 4.6267

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3178 -56.4551 -67.5464 0.0014 -0.2738 0.0001

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