GENERAL INFO

Title: 000114080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94245
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: -575.606433192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3621 -0.3242 0.8279 0.9600

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4238 -74.9270 -87.3340 5.2571 2.4718 -2.8596

JOB |

Energies

Energy Value Units
SCF Done: -575.606418367 Eh
Zero-point correction 0.257965 Eh
Thermal correction to Energy 0.270084 Eh
Thermal correction to Enthalpy 0.271028 Eh
Thermal correction to Gibbs Free Energy 0.220711 Eh
Sum of electronic and zero-point Energies -575.348453 Eh
Sum of electronic and thermal Energies -575.336334 Eh
Sum of electronic and thermal Enthalpies -575.335390 Eh
Sum of electronic and thermal Free Energies -575.385708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3722 -0.3486 0.8134 0.9600

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2042 -74.9463 -87.4820 5.0960 2.6373 -2.3878

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