GENERAL INFO

Title: 000101162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 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: -520.319274004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6513 0.9565 0.6112 2.0038

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0284 -70.5136 -80.2836 0.4293 2.4517 -1.9993

JOB |

Energies

Energy Value Units
SCF Done: -520.319268425 Eh
Zero-point correction 0.242238 Eh
Thermal correction to Energy 0.252487 Eh
Thermal correction to Enthalpy 0.253431 Eh
Thermal correction to Gibbs Free Energy 0.206887 Eh
Sum of electronic and zero-point Energies -520.077030 Eh
Sum of electronic and thermal Energies -520.066782 Eh
Sum of electronic and thermal Enthalpies -520.065838 Eh
Sum of electronic and thermal Free Energies -520.112382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6602 -0.9238 0.6366 2.0037

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4221 -70.4074 -80.3646 0.3188 -2.3934 1.7401

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