GENERAL INFO

Title: 000220490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H25N3O2
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: -1204.46519851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6660 -8.1358 0.2385 9.3819

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4114 -183.4475 -157.2017 34.9184 -7.1728 9.7139

JOB |

Energies

Energy Value Units
SCF Done: -1204.46515996 Eh
Zero-point correction 0.429229 Eh
Thermal correction to Energy 0.456407 Eh
Thermal correction to Enthalpy 0.457351 Eh
Thermal correction to Gibbs Free Energy 0.367532 Eh
Sum of electronic and zero-point Energies -1204.035931 Eh
Sum of electronic and thermal Energies -1204.008753 Eh
Sum of electronic and thermal Enthalpies -1204.007809 Eh
Sum of electronic and thermal Free Energies -1204.097628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1316 -9.3766 -0.2707 9.3815

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6732 -203.3511 -157.2137 0.8161 -2.1489 -11.8637

Report data Creative Commons License
This HTML file Creative Commons License