GENERAL INFO

Title: 000040036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 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: -752.234100961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4739 -0.6396 -0.1244 0.8056

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2274 -107.0413 -107.7965 1.9885 0.1404 -1.2982

JOB |

Energies

Energy Value Units
SCF Done: -752.234178302 Eh
Zero-point correction 0.342632 Eh
Thermal correction to Energy 0.359255 Eh
Thermal correction to Enthalpy 0.360199 Eh
Thermal correction to Gibbs Free Energy 0.297197 Eh
Sum of electronic and zero-point Energies -751.891547 Eh
Sum of electronic and thermal Energies -751.874924 Eh
Sum of electronic and thermal Enthalpies -751.873980 Eh
Sum of electronic and thermal Free Energies -751.936981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4520 -0.6506 0.1464 0.8056

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1531 -107.0555 -107.9131 -2.0590 0.2182 1.2198

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