GENERAL INFO

Title: 000113837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 29 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: -1135.52888419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4351 -2.5043 0.9019 2.6971

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3423 -150.1854 -158.4900 -2.7853 -1.5580 -6.3996

JOB |

Energies

Energy Value Units
SCF Done: -1135.52888109 Eh
Zero-point correction 0.475217 Eh
Thermal correction to Energy 0.498587 Eh
Thermal correction to Enthalpy 0.499531 Eh
Thermal correction to Gibbs Free Energy 0.422320 Eh
Sum of electronic and zero-point Energies -1135.053664 Eh
Sum of electronic and thermal Energies -1135.030295 Eh
Sum of electronic and thermal Enthalpies -1135.029350 Eh
Sum of electronic and thermal Free Energies -1135.106561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4612 2.4894 0.9301 2.6972

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2982 -150.1281 -158.2587 -2.9959 1.4451 6.6025

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