GENERAL INFO

Title: 000126697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65331
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -1172.71745869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4324 0.0514 1.4251 3.7168

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5331 -156.5197 -162.1567 0.7845 3.9395 -2.0216

JOB |

Energies

Energy Value Units
SCF Done: -1172.71739812 Eh
Zero-point correction 0.470436 Eh
Thermal correction to Energy 0.495624 Eh
Thermal correction to Enthalpy 0.496568 Eh
Thermal correction to Gibbs Free Energy 0.410732 Eh
Sum of electronic and zero-point Energies -1172.246962 Eh
Sum of electronic and thermal Energies -1172.221774 Eh
Sum of electronic and thermal Enthalpies -1172.220830 Eh
Sum of electronic and thermal Free Energies -1172.306666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3936 -0.3456 1.4766 3.7170

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4601 -156.7920 -161.9952 0.2476 3.5029 -2.5794

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