GENERAL INFO

Title: 000209347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -366.077257274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4031 0.1389 0.3685 0.5636

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.0495 -36.4540 -53.2240 -0.0985 2.4463 0.7539

JOB |

Energies

Energy Value Units
SCF Done: -366.077233030 Eh
Zero-point correction 0.183627 Eh
Thermal correction to Energy 0.192449 Eh
Thermal correction to Enthalpy 0.193393 Eh
Thermal correction to Gibbs Free Energy 0.150250 Eh
Sum of electronic and zero-point Energies -365.893606 Eh
Sum of electronic and thermal Energies -365.884784 Eh
Sum of electronic and thermal Enthalpies -365.883840 Eh
Sum of electronic and thermal Free Energies -365.926983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1981 -0.2536 -0.4373 0.5429

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.1429 -36.4743 -53.1158 0.4508 -2.6159 1.1381

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