GENERAL INFO

Title: 000210978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H25NO2
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: -1133.16320749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7976 -2.7308 0.3407 3.2871

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5753 -145.7412 -162.8412 -1.4973 0.2514 -4.7780

JOB |

Energies

Energy Value Units
SCF Done: -1133.16316750 Eh
Zero-point correction 0.422978 Eh
Thermal correction to Energy 0.449522 Eh
Thermal correction to Enthalpy 0.450467 Eh
Thermal correction to Gibbs Free Energy 0.362004 Eh
Sum of electronic and zero-point Energies -1132.740189 Eh
Sum of electronic and thermal Energies -1132.713645 Eh
Sum of electronic and thermal Enthalpies -1132.712701 Eh
Sum of electronic and thermal Free Energies -1132.801164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8273 2.7314 -0.0758 3.2871

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1383 -145.0943 -163.6833 2.0262 0.2583 -2.6508

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