GENERAL INFO

Title: 000113705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 29 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: -979.562497804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0694 1.1998 -1.0075 1.5682

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2164 -127.4237 -144.4775 4.6109 -0.3987 -2.3942

JOB |

Energies

Energy Value Units
SCF Done: -979.562504172 Eh
Zero-point correction 0.447473 Eh
Thermal correction to Energy 0.472065 Eh
Thermal correction to Enthalpy 0.473009 Eh
Thermal correction to Gibbs Free Energy 0.391729 Eh
Sum of electronic and zero-point Energies -979.115031 Eh
Sum of electronic and thermal Energies -979.090439 Eh
Sum of electronic and thermal Enthalpies -979.089495 Eh
Sum of electronic and thermal Free Energies -979.170776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 -1.1971 1.0135 1.5685

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4093 -127.3401 -144.0100 -4.8413 2.1934 -2.9309

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