GENERAL INFO

Title: 000034173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 31 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: -1136.79866675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5109 0.3450 1.4577 2.9238

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6595 -158.0899 -160.0634 -16.8526 3.3895 -3.7061

JOB |

Energies

Energy Value Units
SCF Done: -1136.79868568 Eh
Zero-point correction 0.492968 Eh
Thermal correction to Energy 0.519889 Eh
Thermal correction to Enthalpy 0.520833 Eh
Thermal correction to Gibbs Free Energy 0.432375 Eh
Sum of electronic and zero-point Energies -1136.305718 Eh
Sum of electronic and thermal Energies -1136.278797 Eh
Sum of electronic and thermal Enthalpies -1136.277852 Eh
Sum of electronic and thermal Free Energies -1136.366311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4349 0.7597 -1.4281 2.9232

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7501 -162.2128 -159.1711 15.3862 5.4481 3.2451

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