GENERAL INFO

Title: 000189206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117209
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: -520.293323591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7325 -0.0324 -0.1305 0.7447

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8233 -77.3670 -71.9376 0.3384 -1.5318 -4.9488

JOB |

Energies

Energy Value Units
SCF Done: -520.293343601 Eh
Zero-point correction 0.239677 Eh
Thermal correction to Energy 0.251360 Eh
Thermal correction to Enthalpy 0.252304 Eh
Thermal correction to Gibbs Free Energy 0.201636 Eh
Sum of electronic and zero-point Energies -520.053667 Eh
Sum of electronic and thermal Energies -520.041984 Eh
Sum of electronic and thermal Enthalpies -520.041039 Eh
Sum of electronic and thermal Free Energies -520.091708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7279 0.0847 0.1313 0.7445

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5885 -69.0780 -80.1928 -1.4967 -0.5562 0.8487

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