GENERAL INFO

Title: 000201798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -1097.57552638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1104 -1.1305 1.3943 1.7984

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3858 -150.2686 -150.5158 -5.1591 9.7788 5.3442

JOB |

Energies

Energy Value Units
SCF Done: -1097.57552556 Eh
Zero-point correction 0.466091 Eh
Thermal correction to Energy 0.491452 Eh
Thermal correction to Enthalpy 0.492396 Eh
Thermal correction to Gibbs Free Energy 0.405719 Eh
Sum of electronic and zero-point Energies -1097.109434 Eh
Sum of electronic and thermal Energies -1097.084073 Eh
Sum of electronic and thermal Enthalpies -1097.083129 Eh
Sum of electronic and thermal Free Energies -1097.169807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0859 -1.1123 -1.4106 1.7984

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7129 -149.9679 -150.4356 5.0055 9.7398 -5.1693

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