GENERAL INFO

Title: 000038283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 25 N 1 O 3
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: -1208.31544491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6472 -2.6387 -2.1757 4.3248

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6486 -164.0545 -171.9730 0.4053 3.1271 -9.1627

JOB |

Energies

Energy Value Units
SCF Done: -1208.31540414 Eh
Zero-point correction 0.423680 Eh
Thermal correction to Energy 0.451993 Eh
Thermal correction to Enthalpy 0.452937 Eh
Thermal correction to Gibbs Free Energy 0.361472 Eh
Sum of electronic and zero-point Energies -1207.891724 Eh
Sum of electronic and thermal Energies -1207.863411 Eh
Sum of electronic and thermal Enthalpies -1207.862467 Eh
Sum of electronic and thermal Free Energies -1207.953932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3959 3.5735 -1.9969 4.3251

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2156 -161.4619 -172.0932 -2.8259 -2.3743 10.2394

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