GENERAL INFO

Title: 000056545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 29 N 1 O 3
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: -1096.58482265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1884 -0.6934 2.0906 3.8752

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3813 -142.3224 -153.4993 5.0795 3.6932 -1.7408

JOB |

Energies

Energy Value Units
SCF Done: -1096.58471068 Eh
Zero-point correction 0.457163 Eh
Thermal correction to Energy 0.481720 Eh
Thermal correction to Enthalpy 0.482664 Eh
Thermal correction to Gibbs Free Energy 0.400433 Eh
Sum of electronic and zero-point Energies -1096.127548 Eh
Sum of electronic and thermal Energies -1096.102991 Eh
Sum of electronic and thermal Enthalpies -1096.102046 Eh
Sum of electronic and thermal Free Energies -1096.184278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3096 0.3315 -1.9882 3.8751

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9027 -140.9475 -153.9368 -3.9945 -3.5881 -1.0888

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