GENERAL INFO

Title: 000117359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 N 2 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: -999.195937781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4633 1.0014 1.0858 1.5480

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4101 -132.1422 -144.1076 0.5670 -2.0369 8.2114

JOB |

Energies

Energy Value Units
SCF Done: -999.195979070 Eh
Zero-point correction 0.425358 Eh
Thermal correction to Energy 0.446715 Eh
Thermal correction to Enthalpy 0.447659 Eh
Thermal correction to Gibbs Free Energy 0.372258 Eh
Sum of electronic and zero-point Energies -998.770621 Eh
Sum of electronic and thermal Energies -998.749264 Eh
Sum of electronic and thermal Enthalpies -998.748320 Eh
Sum of electronic and thermal Free Energies -998.823721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4959 1.0064 -1.0666 1.5480

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3186 -132.2085 -144.2507 -0.3861 -2.4041 -8.1227

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