GENERAL INFO

Title: 000025268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17721
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 33 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: -1137.99200338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2480 -2.3113 3.4898 4.3679

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2561 -164.5347 -162.3903 -0.7781 18.1460 6.5913

JOB |

Energies

Energy Value Units
SCF Done: -1137.99192691 Eh
Zero-point correction 0.513510 Eh
Thermal correction to Energy 0.542470 Eh
Thermal correction to Enthalpy 0.543414 Eh
Thermal correction to Gibbs Free Energy 0.448055 Eh
Sum of electronic and zero-point Energies -1137.478417 Eh
Sum of electronic and thermal Energies -1137.449457 Eh
Sum of electronic and thermal Enthalpies -1137.448513 Eh
Sum of electronic and thermal Free Energies -1137.543872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0433 -3.7541 0.9032 4.3685

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8077 -159.8492 -160.7747 18.4001 4.4129 5.0930

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