GENERAL INFO

Title: 000003178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 27 N 4 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1449.58911704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.4328 -10.2923 0.0630 16.1403

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2134 -126.8722 -178.5004 17.1187 15.4006 10.9037

JOB |

Energies

Energy Value Units
SCF Done: -1449.58919875 Eh
Zero-point correction 0.483639 Eh
Thermal correction to Energy 0.513821 Eh
Thermal correction to Enthalpy 0.514765 Eh
Thermal correction to Gibbs Free Energy 0.421276 Eh
Sum of electronic and zero-point Energies -1449.105560 Eh
Sum of electronic and thermal Energies -1449.075378 Eh
Sum of electronic and thermal Enthalpies -1449.074434 Eh
Sum of electronic and thermal Free Energies -1449.167922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.5497 9.5277 -0.0225 15.7566

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3926 -129.6171 -177.1239 12.7388 -17.5025 -10.8521

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