GENERAL INFO

Title: 000089447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58073
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: -752.191414633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9591 -0.8997 0.0593 1.3164

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7274 -111.7197 -109.7758 1.1092 3.6486 -3.5857

JOB |

Energies

Energy Value Units
SCF Done: -752.191405814 Eh
Zero-point correction 0.336930 Eh
Thermal correction to Energy 0.355508 Eh
Thermal correction to Enthalpy 0.356453 Eh
Thermal correction to Gibbs Free Energy 0.289236 Eh
Sum of electronic and zero-point Energies -751.854476 Eh
Sum of electronic and thermal Energies -751.835897 Eh
Sum of electronic and thermal Enthalpies -751.834953 Eh
Sum of electronic and thermal Free Energies -751.902170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6202 1.1447 0.1936 1.3163

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6507 -109.9799 -111.6996 1.7520 -1.6284 -4.4199

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