GENERAL INFO

Title: 000202472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 25 N 1 O 1
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: -1058.08544818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5181 0.5768 1.6775 1.8479

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6448 -143.9822 -140.7637 -3.0408 -1.2951 7.2418

JOB |

Energies

Energy Value Units
SCF Done: -1058.08540231 Eh
Zero-point correction 0.424731 Eh
Thermal correction to Energy 0.446492 Eh
Thermal correction to Enthalpy 0.447436 Eh
Thermal correction to Gibbs Free Energy 0.370937 Eh
Sum of electronic and zero-point Energies -1057.660672 Eh
Sum of electronic and thermal Energies -1057.638911 Eh
Sum of electronic and thermal Enthalpies -1057.637966 Eh
Sum of electronic and thermal Free Energies -1057.714465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1006 -1.8193 -0.3078 1.8479

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1140 -134.9726 -149.0804 -2.3393 -0.8850 -2.4450

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