GENERAL INFO

Title: 000037459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 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: -1099.73480849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5798 -0.3718 -0.7903 1.8051

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0155 -154.2908 -162.9471 -2.1666 -1.2177 -3.6772

JOB |

Energies

Energy Value Units
SCF Done: -1099.73480361 Eh
Zero-point correction 0.498128 Eh
Thermal correction to Energy 0.522268 Eh
Thermal correction to Enthalpy 0.523212 Eh
Thermal correction to Gibbs Free Energy 0.446350 Eh
Sum of electronic and zero-point Energies -1099.236676 Eh
Sum of electronic and thermal Energies -1099.212536 Eh
Sum of electronic and thermal Enthalpies -1099.211592 Eh
Sum of electronic and thermal Free Energies -1099.288454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5786 -0.3613 0.7972 1.8050

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.3574 -154.1853 -163.1071 2.1504 -1.1033 3.5336

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