GENERAL INFO

Title: 000064525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39981
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 27 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: -978.411277818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2235 2.6692 -2.7181 4.4110

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3259 -141.3095 -140.5140 -16.2692 -0.0554 -1.9690

JOB |

Energies

Energy Value Units
SCF Done: -978.411312368 Eh
Zero-point correction 0.431223 Eh
Thermal correction to Energy 0.452008 Eh
Thermal correction to Enthalpy 0.452952 Eh
Thermal correction to Gibbs Free Energy 0.383604 Eh
Sum of electronic and zero-point Energies -977.980089 Eh
Sum of electronic and thermal Energies -977.959304 Eh
Sum of electronic and thermal Enthalpies -977.958360 Eh
Sum of electronic and thermal Free Energies -978.027708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2722 -2.6085 -2.7369 4.4111

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2172 -141.9876 -140.5473 -15.6826 -0.3922 1.9185

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