GENERAL INFO

Title: 000180468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 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: -598.775914494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7947 0.2393 0.6625 1.0619

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3136 -83.4292 -96.7216 -0.7439 0.1698 1.1282

JOB |

Energies

Energy Value Units
SCF Done: -598.775918768 Eh
Zero-point correction 0.294282 Eh
Thermal correction to Energy 0.308710 Eh
Thermal correction to Enthalpy 0.309654 Eh
Thermal correction to Gibbs Free Energy 0.250623 Eh
Sum of electronic and zero-point Energies -598.481637 Eh
Sum of electronic and thermal Energies -598.467209 Eh
Sum of electronic and thermal Enthalpies -598.466264 Eh
Sum of electronic and thermal Free Energies -598.525296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7923 -0.2407 0.6647 1.0619

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5912 -83.4244 -96.7538 -0.6750 -0.2047 -0.9504

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