GENERAL INFO

Title: 000150119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 25 N 4 O 2
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: -1335.08293598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2110 -7.1103 -0.1805 7.8038

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2264 -138.3206 -149.5369 -5.1408 5.2787 -2.6476

JOB |

Energies

Energy Value Units
SCF Done: -1335.08293961 Eh
Zero-point correction 0.449413 Eh
Thermal correction to Energy 0.476696 Eh
Thermal correction to Enthalpy 0.477640 Eh
Thermal correction to Gibbs Free Energy 0.391353 Eh
Sum of electronic and zero-point Energies -1334.633526 Eh
Sum of electronic and thermal Energies -1334.606244 Eh
Sum of electronic and thermal Enthalpies -1334.605300 Eh
Sum of electronic and thermal Free Energies -1334.691586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7309 6.8060 -0.2090 7.0258

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4752 -141.6346 -150.3763 0.1069 2.5635 1.0324

Report data Creative Commons License
This HTML file Creative Commons License