GENERAL INFO

Title: 000130272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 30 N 4 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: -1263.20816203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1667 -0.8756 1.2175 1.5089

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.6505 -170.3694 -183.0950 6.2631 -5.5502 -0.4082

JOB |

Energies

Energy Value Units
SCF Done: -1263.20809902 Eh
Zero-point correction 0.504683 Eh
Thermal correction to Energy 0.531488 Eh
Thermal correction to Enthalpy 0.532432 Eh
Thermal correction to Gibbs Free Energy 0.444109 Eh
Sum of electronic and zero-point Energies -1262.703416 Eh
Sum of electronic and thermal Energies -1262.676611 Eh
Sum of electronic and thermal Enthalpies -1262.675667 Eh
Sum of electronic and thermal Free Energies -1262.763990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1531 0.8031 1.2685 1.5091

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.7777 -170.2887 -182.9294 5.9074 5.9740 1.3144

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