GENERAL INFO

Title: 000018242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15705
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: -1172.69062070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1025 1.0266 -0.2922 1.5345

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5244 -158.4665 -153.2235 -5.0632 2.9205 5.3457

JOB |

Energies

Energy Value Units
SCF Done: -1172.69055153 Eh
Zero-point correction 0.467721 Eh
Thermal correction to Energy 0.493335 Eh
Thermal correction to Enthalpy 0.494280 Eh
Thermal correction to Gibbs Free Energy 0.409696 Eh
Sum of electronic and zero-point Energies -1172.222830 Eh
Sum of electronic and thermal Energies -1172.197216 Eh
Sum of electronic and thermal Enthalpies -1172.196272 Eh
Sum of electronic and thermal Free Energies -1172.280856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2360 -0.7805 -0.4622 1.5331

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8620 -157.2707 -155.1964 -2.2313 -2.7155 -6.3429

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