GENERAL INFO

Title: 000064111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40243
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 23 N 5 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: -1313.73198853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5023 -2.0984 -2.4567 3.5631

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7590 -158.1705 -178.5439 -7.7305 -6.8170 -3.9814

JOB |

Energies

Energy Value Units
SCF Done: -1313.73179285 Eh
Zero-point correction 0.426796 Eh
Thermal correction to Energy 0.453474 Eh
Thermal correction to Enthalpy 0.454418 Eh
Thermal correction to Gibbs Free Energy 0.368225 Eh
Sum of electronic and zero-point Energies -1313.304997 Eh
Sum of electronic and thermal Energies -1313.278319 Eh
Sum of electronic and thermal Enthalpies -1313.277375 Eh
Sum of electronic and thermal Free Energies -1313.363568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9537 2.1297 2.0859 3.5642

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6119 -158.9104 -180.2714 7.1934 3.8444 -6.2456

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