GENERAL INFO

Title: 000207525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 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: -791.456881320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0381 -0.1586 0.9171 1.3942

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4357 -124.1044 -113.9469 -3.6959 -1.1179 -0.1428

JOB |

Energies

Energy Value Units
SCF Done: -791.456843658 Eh
Zero-point correction 0.369056 Eh
Thermal correction to Energy 0.387054 Eh
Thermal correction to Enthalpy 0.387998 Eh
Thermal correction to Gibbs Free Energy 0.323688 Eh
Sum of electronic and zero-point Energies -791.087788 Eh
Sum of electronic and thermal Energies -791.069790 Eh
Sum of electronic and thermal Enthalpies -791.068846 Eh
Sum of electronic and thermal Free Energies -791.133156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0437 -0.0807 0.9227 1.3954

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2220 -124.5693 -114.0282 -2.4807 -1.2332 -0.2360

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