GENERAL INFO

Title: 000105588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 22 N 3 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1089.29493995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5638 1.2468 -0.4345 3.8005

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0335 -109.9822 -117.8073 10.8518 -4.3995 14.3558

JOB |

Energies

Energy Value Units
SCF Done: -1089.29492708 Eh
Zero-point correction 0.388508 Eh
Thermal correction to Energy 0.412205 Eh
Thermal correction to Enthalpy 0.413149 Eh
Thermal correction to Gibbs Free Energy 0.331640 Eh
Sum of electronic and zero-point Energies -1088.906419 Eh
Sum of electronic and thermal Energies -1088.882722 Eh
Sum of electronic and thermal Enthalpies -1088.881778 Eh
Sum of electronic and thermal Free Energies -1088.963287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4462 -1.9206 -0.2192 3.1178

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2584 -114.4310 -133.1172 1.2513 4.0328 4.9671

Report data Creative Commons License
This HTML file Creative Commons License