GENERAL INFO

Title: 000174641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 21 N 5 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1273.53276568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8669 -3.6422 2.0767 4.5895

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8402 -154.1449 -162.1340 7.2112 -4.0310 -8.1974

JOB |

Energies

Energy Value Units
SCF Done: -1273.53279542 Eh
Zero-point correction 0.393179 Eh
Thermal correction to Energy 0.418938 Eh
Thermal correction to Enthalpy 0.419882 Eh
Thermal correction to Gibbs Free Energy 0.333771 Eh
Sum of electronic and zero-point Energies -1273.139616 Eh
Sum of electronic and thermal Energies -1273.113858 Eh
Sum of electronic and thermal Enthalpies -1273.112913 Eh
Sum of electronic and thermal Free Energies -1273.199025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7617 3.7240 -2.0229 4.5895

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8228 -154.7003 -161.8254 -5.9954 4.4079 -8.2669

Report data Creative Commons License
This HTML file Creative Commons License