GENERAL INFO

Title: 000064088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 27 N 3 O 2
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: -1015.47954901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1382 0.0985 -1.4045 1.8105

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1337 -143.9676 -140.0445 -12.3448 -6.6831 -1.7892

JOB |

Energies

Energy Value Units
SCF Done: -1015.47948933 Eh
Zero-point correction 0.423690 Eh
Thermal correction to Energy 0.448337 Eh
Thermal correction to Enthalpy 0.449282 Eh
Thermal correction to Gibbs Free Energy 0.365212 Eh
Sum of electronic and zero-point Energies -1015.055800 Eh
Sum of electronic and thermal Energies -1015.031152 Eh
Sum of electronic and thermal Enthalpies -1015.030208 Eh
Sum of electronic and thermal Free Energies -1015.114278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1567 -0.6010 1.2566 1.8105

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7994 -144.6673 -140.0574 13.8570 0.8926 -0.5842

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