GENERAL INFO

Title: 000179772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -520.336372727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6258 2.5273 -0.0232 2.6037

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5085 -69.1914 -83.2148 -0.1217 -0.8620 -1.3879

JOB |

Energies

Energy Value Units
SCF Done: -520.336345455 Eh
Zero-point correction 0.237243 Eh
Thermal correction to Energy 0.250325 Eh
Thermal correction to Enthalpy 0.251269 Eh
Thermal correction to Gibbs Free Energy 0.198052 Eh
Sum of electronic and zero-point Energies -520.099102 Eh
Sum of electronic and thermal Energies -520.086020 Eh
Sum of electronic and thermal Enthalpies -520.085076 Eh
Sum of electronic and thermal Free Energies -520.138293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4896 -2.5534 -0.1453 2.6040

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5105 -69.7291 -83.0658 -0.0443 0.8678 1.9957

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