GENERAL INFO

Title: 000144159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -575.559817562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8102 0.0000 0.0002 0.8102

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8784 -86.2360 -82.1968 0.0000 0.0005 -0.0058

JOB |

Energies

Energy Value Units
SCF Done: -575.559817569 Eh
Zero-point correction 0.255372 Eh
Thermal correction to Energy 0.266283 Eh
Thermal correction to Enthalpy 0.267227 Eh
Thermal correction to Gibbs Free Energy 0.219282 Eh
Sum of electronic and zero-point Energies -575.304445 Eh
Sum of electronic and thermal Energies -575.293535 Eh
Sum of electronic and thermal Enthalpies -575.292591 Eh
Sum of electronic and thermal Free Energies -575.340536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8102 0.0000 -0.0002 0.8102

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9534 -86.2360 -82.1968 0.0001 0.0005 0.0058

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