GENERAL INFO

Title: 000199393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 31 N 1 O 1
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: -1137.76422790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3359 -1.2856 -1.2339 2.2271

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.8540 -155.4538 -165.4860 1.7339 3.3044 -2.1510

JOB |

Energies

Energy Value Units
SCF Done: -1137.76415069 Eh
Zero-point correction 0.499586 Eh
Thermal correction to Energy 0.526957 Eh
Thermal correction to Enthalpy 0.527901 Eh
Thermal correction to Gibbs Free Energy 0.436635 Eh
Sum of electronic and zero-point Energies -1137.264564 Eh
Sum of electronic and thermal Energies -1137.237194 Eh
Sum of electronic and thermal Enthalpies -1137.236249 Eh
Sum of electronic and thermal Free Energies -1137.327516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5078 -0.4233 1.5834 2.2271

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1273 -161.6476 -160.1945 2.0073 -3.5087 5.6170

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