GENERAL INFO

Title: 000002168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 35 N 1 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: -949.888540202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2770 0.9380 -0.1054 1.5880

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6636 -148.9516 -135.4026 11.2525 -2.2424 -2.3492

JOB |

Energies

Energy Value Units
SCF Done: -949.888541493 Eh
Zero-point correction 0.514727 Eh
Thermal correction to Energy 0.540501 Eh
Thermal correction to Enthalpy 0.541446 Eh
Thermal correction to Gibbs Free Energy 0.456943 Eh
Sum of electronic and zero-point Energies -949.373814 Eh
Sum of electronic and thermal Energies -949.348040 Eh
Sum of electronic and thermal Enthalpies -949.347096 Eh
Sum of electronic and thermal Free Energies -949.431598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2579 -0.9688 -0.0050 1.5877

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0863 -148.7449 -135.9157 -11.1867 1.0350 -3.7611

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