GENERAL INFO

Title: 000285482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H24N2O
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: -1074.13039882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4873 3.8119 -0.1652 4.0951

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0162 -165.1669 -149.7586 -25.2825 4.8062 -4.5166

JOB |

Energies

Energy Value Units
SCF Done: -1074.13029893 Eh
Zero-point correction 0.412801 Eh
Thermal correction to Energy 0.435300 Eh
Thermal correction to Enthalpy 0.436244 Eh
Thermal correction to Gibbs Free Energy 0.359266 Eh
Sum of electronic and zero-point Energies -1073.717498 Eh
Sum of electronic and thermal Energies -1073.694999 Eh
Sum of electronic and thermal Enthalpies -1073.694055 Eh
Sum of electronic and thermal Free Energies -1073.771033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4628 3.6773 1.0506 4.0946

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2145 -161.1620 -154.1861 -24.5752 -2.8349 -8.9597

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