GENERAL INFO

Title: 000133706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 27 N 3 O 1
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: -1130.59303905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1458 -1.8822 -0.1591 9.3388

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6038 -157.9942 -165.6678 -5.5085 -3.1573 1.1280

JOB |

Energies

Energy Value Units
SCF Done: -1130.59309703 Eh
Zero-point correction 0.447675 Eh
Thermal correction to Energy 0.472605 Eh
Thermal correction to Enthalpy 0.473549 Eh
Thermal correction to Gibbs Free Energy 0.391245 Eh
Sum of electronic and zero-point Energies -1130.145422 Eh
Sum of electronic and thermal Energies -1130.120492 Eh
Sum of electronic and thermal Enthalpies -1130.119548 Eh
Sum of electronic and thermal Free Energies -1130.201852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1442 -1.8932 -0.0746 9.3384

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7676 -158.1427 -165.9128 -7.0748 -1.0178 -0.3158

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