GENERAL INFO

Title: 000212373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H35N3O2
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: -1058.31940802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4169 1.9529 -1.0148 2.6175

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8218 -147.6260 -151.9308 5.5215 -8.0801 1.3125

JOB |

Energies

Energy Value Units
SCF Done: -1058.31905112 Eh
Zero-point correction 0.525386 Eh
Thermal correction to Energy 0.548400 Eh
Thermal correction to Enthalpy 0.549345 Eh
Thermal correction to Gibbs Free Energy 0.470694 Eh
Sum of electronic and zero-point Energies -1057.793665 Eh
Sum of electronic and thermal Energies -1057.770651 Eh
Sum of electronic and thermal Enthalpies -1057.769707 Eh
Sum of electronic and thermal Free Energies -1057.848357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4072 -1.2931 -1.7894 2.6180

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0835 -151.7867 -147.6803 -9.2092 -3.9552 -0.6541

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