GENERAL INFO

Title: 000004286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 27 N 5 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: -1087.82257821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3989 4.4118 -4.8315 6.5549

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0342 -131.5734 -149.6051 21.5747 -3.7526 3.4184

JOB |

Energies

Energy Value Units
SCF Done: -1087.82259686 Eh
Zero-point correction 0.443210 Eh
Thermal correction to Energy 0.466043 Eh
Thermal correction to Enthalpy 0.466987 Eh
Thermal correction to Gibbs Free Energy 0.389918 Eh
Sum of electronic and zero-point Energies -1087.379387 Eh
Sum of electronic and thermal Energies -1087.356554 Eh
Sum of electronic and thermal Enthalpies -1087.355609 Eh
Sum of electronic and thermal Free Energies -1087.432679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6650 4.4426 4.7735 6.5548

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4844 -133.4609 -150.0871 -21.6322 -3.1103 -4.7345

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