GENERAL INFO

Title: 000002424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 30 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: -1190.94609895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4227 -0.6232 -1.5214 2.1742

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5895 -157.8262 -172.4522 2.6327 0.6115 7.1254

JOB |

Energies

Energy Value Units
SCF Done: -1190.94600561 Eh
Zero-point correction 0.486021 Eh
Thermal correction to Energy 0.514449 Eh
Thermal correction to Enthalpy 0.515394 Eh
Thermal correction to Gibbs Free Energy 0.420205 Eh
Sum of electronic and zero-point Energies -1190.459984 Eh
Sum of electronic and thermal Energies -1190.431556 Eh
Sum of electronic and thermal Enthalpies -1190.430612 Eh
Sum of electronic and thermal Free Energies -1190.525800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4688 -0.4567 1.5364 2.1741

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0193 -157.1222 -172.3907 -5.4929 -0.5649 -7.2341

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