GENERAL INFO

Title: 000118313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90374
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 31 N 3 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: -980.768487029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7549 0.7184 3.2232 3.3874

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7712 -131.9600 -147.7776 -1.9385 -2.1980 0.4919

JOB |

Energies

Energy Value Units
SCF Done: -980.768438672 Eh
Zero-point correction 0.469290 Eh
Thermal correction to Energy 0.494837 Eh
Thermal correction to Enthalpy 0.495781 Eh
Thermal correction to Gibbs Free Energy 0.411040 Eh
Sum of electronic and zero-point Energies -980.299149 Eh
Sum of electronic and thermal Energies -980.273602 Eh
Sum of electronic and thermal Enthalpies -980.272657 Eh
Sum of electronic and thermal Free Energies -980.357399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7803 -0.5377 -3.2524 3.3877

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4587 -131.4981 -147.7148 2.1469 2.5278 1.3500

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