GENERAL INFO

Title: 000076014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47715
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 31 N 1 O 2
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: -946.518526548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8081 -1.7570 1.0382 2.1950

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7474 -125.5901 -135.9048 -4.2904 -9.4442 1.4984

JOB |

Energies

Energy Value Units
SCF Done: -946.518492548 Eh
Zero-point correction 0.462694 Eh
Thermal correction to Energy 0.486793 Eh
Thermal correction to Enthalpy 0.487737 Eh
Thermal correction to Gibbs Free Energy 0.409688 Eh
Sum of electronic and zero-point Energies -946.055798 Eh
Sum of electronic and thermal Energies -946.031700 Eh
Sum of electronic and thermal Enthalpies -946.030756 Eh
Sum of electronic and thermal Free Energies -946.108805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7867 1.7894 -0.9981 2.1948

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6025 -125.4209 -135.2453 3.3322 8.9215 1.9617

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