GENERAL INFO

Title: 000142977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75979
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 26 N 2 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: -1188.53980737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6766 -0.0435 6.6992 6.7334

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0859 -150.3310 -177.9243 3.7961 -2.3012 -2.1402

JOB |

Energies

Energy Value Units
SCF Done: -1188.53975564 Eh
Zero-point correction 0.445864 Eh
Thermal correction to Energy 0.470731 Eh
Thermal correction to Enthalpy 0.471675 Eh
Thermal correction to Gibbs Free Energy 0.388301 Eh
Sum of electronic and zero-point Energies -1188.093891 Eh
Sum of electronic and thermal Energies -1188.069025 Eh
Sum of electronic and thermal Enthalpies -1188.068081 Eh
Sum of electronic and thermal Free Energies -1188.151454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6487 -0.0800 -6.7017 6.7335

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8800 -150.6658 -177.5578 -2.8352 2.4309 -2.6829

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