GENERAL INFO

Title: 000137598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -498.270745448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2599 0.0004 -0.0002 3.2599

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3377 -61.4385 -77.4456 0.0005 -0.0004 0.3716

JOB |

Energies

Energy Value Units
SCF Done: -498.270747129 Eh
Zero-point correction 0.221911 Eh
Thermal correction to Energy 0.232998 Eh
Thermal correction to Enthalpy 0.233942 Eh
Thermal correction to Gibbs Free Energy 0.185528 Eh
Sum of electronic and zero-point Energies -498.048836 Eh
Sum of electronic and thermal Energies -498.037749 Eh
Sum of electronic and thermal Enthalpies -498.036805 Eh
Sum of electronic and thermal Free Energies -498.085219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2598 0.0002 0.0000 3.2598

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0036 -61.4369 -77.4472 -0.0002 0.0001 -0.3353

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