GENERAL INFO

Title: 000119365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90474
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 27 N 1 O 4
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: -1246.73729191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1047 -1.8586 -1.8307 2.8330

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.1918 -147.5695 -159.0557 4.3395 9.6769 -5.3148

JOB |

Energies

Energy Value Units
SCF Done: -1246.73724695 Eh
Zero-point correction 0.449562 Eh
Thermal correction to Energy 0.478058 Eh
Thermal correction to Enthalpy 0.479002 Eh
Thermal correction to Gibbs Free Energy 0.385971 Eh
Sum of electronic and zero-point Energies -1246.287685 Eh
Sum of electronic and thermal Energies -1246.259189 Eh
Sum of electronic and thermal Enthalpies -1246.258245 Eh
Sum of electronic and thermal Free Energies -1246.351276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7364 -1.2293 -1.8705 2.8329

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.0539 -148.1957 -158.5376 -7.4248 9.4177 -1.0325

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