GENERAL INFO

Title: 000130111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 33 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: -1100.91162417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3671 1.0178 3.8832 5.9319

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8558 -173.5514 -156.5780 5.6348 3.6535 -7.7299

JOB |

Energies

Energy Value Units
SCF Done: -1100.91153013 Eh
Zero-point correction 0.512675 Eh
Thermal correction to Energy 0.542162 Eh
Thermal correction to Enthalpy 0.543106 Eh
Thermal correction to Gibbs Free Energy 0.449322 Eh
Sum of electronic and zero-point Energies -1100.398855 Eh
Sum of electronic and thermal Energies -1100.369368 Eh
Sum of electronic and thermal Enthalpies -1100.368424 Eh
Sum of electronic and thermal Free Energies -1100.462208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7105 2.1651 2.8814 5.9312

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0615 -174.7577 -153.3058 9.0682 -0.0233 2.5850

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