GENERAL INFO

Title: 000003749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 28 N 6 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: -1371.35044810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1189 3.4138 0.8516 5.4171

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.0271 -168.5652 -196.8622 -2.9044 -0.7243 -0.9057

JOB |

Energies

Energy Value Units
SCF Done: -1371.35030690 Eh
Zero-point correction 0.488071 Eh
Thermal correction to Energy 0.517217 Eh
Thermal correction to Enthalpy 0.518162 Eh
Thermal correction to Gibbs Free Energy 0.423132 Eh
Sum of electronic and zero-point Energies -1370.862236 Eh
Sum of electronic and thermal Energies -1370.833090 Eh
Sum of electronic and thermal Enthalpies -1370.832145 Eh
Sum of electronic and thermal Free Energies -1370.927175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9845 2.1165 -0.1282 5.4167

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.8769 -171.6302 -193.6476 1.1749 -0.2966 8.7418

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