GENERAL INFO

Title: 000025272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17728
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: -1133.21694953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7102 3.9254 2.8358 5.5494

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5920 -144.8530 -162.9349 -12.7116 -15.0166 3.2446

JOB |

Energies

Energy Value Units
SCF Done: -1133.21695222 Eh
Zero-point correction 0.426344 Eh
Thermal correction to Energy 0.451278 Eh
Thermal correction to Enthalpy 0.452222 Eh
Thermal correction to Gibbs Free Energy 0.367832 Eh
Sum of electronic and zero-point Energies -1132.790608 Eh
Sum of electronic and thermal Energies -1132.765674 Eh
Sum of electronic and thermal Enthalpies -1132.764730 Eh
Sum of electronic and thermal Free Energies -1132.849121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9146 -4.3891 -1.7430 5.5495

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1448 -143.4685 -163.1810 15.6088 11.3131 -0.9852

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