GENERAL INFO

Title: 000114547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 31 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: -871.381023400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9412 -1.1344 -1.3291 1.9848

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2121 -126.0343 -127.1711 -3.5427 0.2922 -1.7639

JOB |

Energies

Energy Value Units
SCF Done: -871.380993052 Eh
Zero-point correction 0.461054 Eh
Thermal correction to Energy 0.483582 Eh
Thermal correction to Enthalpy 0.484526 Eh
Thermal correction to Gibbs Free Energy 0.408802 Eh
Sum of electronic and zero-point Energies -870.919940 Eh
Sum of electronic and thermal Energies -870.897411 Eh
Sum of electronic and thermal Enthalpies -870.896467 Eh
Sum of electronic and thermal Free Energies -870.972191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0235 -1.2639 -1.1365 1.9841

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9202 -126.3547 -126.4072 -3.0914 0.5738 -2.0119

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