GENERAL INFO

Title: 000221073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132948
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: -1204.46427056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4888 -4.9351 1.8313 6.9179

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0385 -162.1739 -159.4647 22.2100 -11.9890 15.8068

JOB |

Energies

Energy Value Units
SCF Done: -1204.46419915 Eh
Zero-point correction 0.429325 Eh
Thermal correction to Energy 0.456433 Eh
Thermal correction to Enthalpy 0.457377 Eh
Thermal correction to Gibbs Free Energy 0.367711 Eh
Sum of electronic and zero-point Energies -1204.034874 Eh
Sum of electronic and thermal Energies -1204.007766 Eh
Sum of electronic and thermal Enthalpies -1204.006822 Eh
Sum of electronic and thermal Free Energies -1204.096488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6228 -4.7973 -1.8651 6.9183

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2462 -161.0793 -159.6864 -22.8491 -13.3264 -15.1142

Report data Creative Commons License
This HTML file Creative Commons License