GENERAL INFO

Title: 000121524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92474
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 29 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: -983.399194101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5248 0.7680 1.4484 1.7214

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4045 -135.6261 -141.2235 2.5920 4.2335 0.3670

JOB |

Energies

Energy Value Units
SCF Done: -983.399170155 Eh
Zero-point correction 0.447533 Eh
Thermal correction to Energy 0.471112 Eh
Thermal correction to Enthalpy 0.472056 Eh
Thermal correction to Gibbs Free Energy 0.391749 Eh
Sum of electronic and zero-point Energies -982.951637 Eh
Sum of electronic and thermal Energies -982.928059 Eh
Sum of electronic and thermal Enthalpies -982.927114 Eh
Sum of electronic and thermal Free Energies -983.007421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5380 -0.7251 1.4661 1.7218

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4592 -136.2814 -140.5553 1.1124 -5.4372 0.5439

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