GENERAL INFO

Title: 000041813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 31 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1022.65584134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8660 1.1307 -0.8013 1.6342

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8451 -142.8531 -146.1262 -0.6705 4.2983 0.6892

JOB |

Energies

Energy Value Units
SCF Done: -1022.65577757 Eh
Zero-point correction 0.475840 Eh
Thermal correction to Energy 0.500866 Eh
Thermal correction to Enthalpy 0.501810 Eh
Thermal correction to Gibbs Free Energy 0.418630 Eh
Sum of electronic and zero-point Energies -1022.179937 Eh
Sum of electronic and thermal Energies -1022.154912 Eh
Sum of electronic and thermal Enthalpies -1022.153968 Eh
Sum of electronic and thermal Free Energies -1022.237147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7924 1.1725 -0.8163 1.6337

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6087 -142.6822 -146.4562 -0.3160 3.8313 0.8610

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