GENERAL INFO

Title: 000207840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123310
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 29 N 1 O 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: -870.186625918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3360 0.9140 2.3394 2.5340

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0225 -125.0793 -131.0028 -1.8291 -2.2475 -4.3495

JOB |

Energies

Energy Value Units
SCF Done: -870.186589314 Eh
Zero-point correction 0.441477 Eh
Thermal correction to Energy 0.460261 Eh
Thermal correction to Enthalpy 0.461205 Eh
Thermal correction to Gibbs Free Energy 0.394790 Eh
Sum of electronic and zero-point Energies -869.745113 Eh
Sum of electronic and thermal Energies -869.726328 Eh
Sum of electronic and thermal Enthalpies -869.725384 Eh
Sum of electronic and thermal Free Energies -869.791800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1634 0.8412 -2.3851 2.5344

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3234 -125.1509 -131.1891 1.3878 -1.3651 4.1202

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