GENERAL INFO

Title: 000056958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 25 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: -1133.22234104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3292 0.2997 1.3875 1.9446

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6055 -151.2053 -147.7534 0.6103 -1.7629 -5.4688

JOB |

Energies

Energy Value Units
SCF Done: -1133.22228728 Eh
Zero-point correction 0.426495 Eh
Thermal correction to Energy 0.451591 Eh
Thermal correction to Enthalpy 0.452535 Eh
Thermal correction to Gibbs Free Energy 0.366040 Eh
Sum of electronic and zero-point Energies -1132.795792 Eh
Sum of electronic and thermal Energies -1132.770696 Eh
Sum of electronic and thermal Enthalpies -1132.769752 Eh
Sum of electronic and thermal Free Energies -1132.856248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3870 0.3544 1.3136 1.9429

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3739 -149.1737 -149.1928 0.4422 -0.5736 -6.0129

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