GENERAL INFO

Title: 000015990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 27 N 1 O 3
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: -1171.51805539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0728 0.5509 2.2121 4.6674

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2456 -151.4664 -159.6596 2.5941 7.4414 3.3742

JOB |

Energies

Energy Value Units
SCF Done: -1171.51790045 Eh
Zero-point correction 0.449807 Eh
Thermal correction to Energy 0.473215 Eh
Thermal correction to Enthalpy 0.474159 Eh
Thermal correction to Gibbs Free Energy 0.396017 Eh
Sum of electronic and zero-point Energies -1171.068093 Eh
Sum of electronic and thermal Energies -1171.044685 Eh
Sum of electronic and thermal Enthalpies -1171.043741 Eh
Sum of electronic and thermal Free Energies -1171.121884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1348 -0.6027 -2.0788 4.6670

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2953 -149.4384 -160.8264 -4.4359 -6.5997 1.9274

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