GENERAL INFO

Title: 000015760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 2
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: -536.350981727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4426 -0.7796 -0.7210 1.1504

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9025 -59.1288 -81.2639 -4.1646 1.4496 0.8954

JOB |

Energies

Energy Value Units
SCF Done: -536.350924150 Eh
Zero-point correction 0.226780 Eh
Thermal correction to Energy 0.239504 Eh
Thermal correction to Enthalpy 0.240448 Eh
Thermal correction to Gibbs Free Energy 0.187192 Eh
Sum of electronic and zero-point Energies -536.124144 Eh
Sum of electronic and thermal Energies -536.111420 Eh
Sum of electronic and thermal Enthalpies -536.110476 Eh
Sum of electronic and thermal Free Energies -536.163732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4702 0.7353 0.7493 1.1503

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4301 -59.4849 -81.1996 5.0569 -1.1543 1.7776

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