GENERAL INFO

Title: 000005008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 N 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1019.43171772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.2578 4.2922 1.1661 13.0398

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4512 -95.4880 -131.2559 9.6593 8.1220 -3.1001

JOB |

Energies

Energy Value Units
SCF Done: -1019.43164684 Eh
Zero-point correction 0.424995 Eh
Thermal correction to Energy 0.446873 Eh
Thermal correction to Enthalpy 0.447818 Eh
Thermal correction to Gibbs Free Energy 0.373823 Eh
Sum of electronic and zero-point Energies -1019.006652 Eh
Sum of electronic and thermal Energies -1018.984773 Eh
Sum of electronic and thermal Enthalpies -1018.983829 Eh
Sum of electronic and thermal Free Energies -1019.057823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.9687 -2.6201 0.9408 13.2641

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5563 -97.0315 -132.3794 6.1519 -5.9975 -0.5427

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