GENERAL INFO

Title: 000115425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93834
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: -1133.21918803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4706 -1.2753 3.3996 3.9175

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8118 -145.9449 -157.6973 7.9689 -7.7726 7.7201

JOB |

Energies

Energy Value Units
SCF Done: -1133.21917300 Eh
Zero-point correction 0.426504 Eh
Thermal correction to Energy 0.451657 Eh
Thermal correction to Enthalpy 0.452602 Eh
Thermal correction to Gibbs Free Energy 0.365989 Eh
Sum of electronic and zero-point Energies -1132.792669 Eh
Sum of electronic and thermal Energies -1132.767516 Eh
Sum of electronic and thermal Enthalpies -1132.766571 Eh
Sum of electronic and thermal Free Energies -1132.853184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3829 -1.0052 -3.5246 3.9174

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2424 -144.7171 -158.5150 -7.5606 -8.8179 -6.3840

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