GENERAL INFO

Title: 000047344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30396
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: -1208.31510395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3734 -0.5885 -3.3506 4.1480

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8167 -159.3196 -174.9367 2.3058 -2.5717 -1.0379

JOB |

Energies

Energy Value Units
SCF Done: -1208.31502453 Eh
Zero-point correction 0.423598 Eh
Thermal correction to Energy 0.452016 Eh
Thermal correction to Enthalpy 0.452960 Eh
Thermal correction to Gibbs Free Energy 0.359212 Eh
Sum of electronic and zero-point Energies -1207.891427 Eh
Sum of electronic and thermal Energies -1207.863008 Eh
Sum of electronic and thermal Enthalpies -1207.862064 Eh
Sum of electronic and thermal Free Energies -1207.955813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2343 1.7285 -3.5635 4.1485

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8097 -156.5022 -175.3207 5.9296 -2.0032 2.8893

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