GENERAL INFO

Title: 000016160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 31 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: -1250.01513958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7290 0.2520 1.1526 3.9112

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6514 -165.7045 -167.7030 -1.5458 1.6604 -6.0844

JOB |

Energies

Energy Value Units
SCF Done: -1250.01502954 Eh
Zero-point correction 0.506828 Eh
Thermal correction to Energy 0.533435 Eh
Thermal correction to Enthalpy 0.534379 Eh
Thermal correction to Gibbs Free Energy 0.445640 Eh
Sum of electronic and zero-point Energies -1249.508202 Eh
Sum of electronic and thermal Energies -1249.481595 Eh
Sum of electronic and thermal Enthalpies -1249.480651 Eh
Sum of electronic and thermal Free Energies -1249.569390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7165 0.1741 -1.2037 3.9104

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0432 -163.6724 -169.8350 1.9546 1.3761 5.2504

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