GENERAL INFO

Title: 000210970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126690
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H21NO3
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: -1167.84693392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2558 1.5376 -0.8544 1.7776

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0783 -144.1530 -160.0132 2.9265 8.1556 -1.8749

JOB |

Energies

Energy Value Units
SCF Done: -1167.84679901 Eh
Zero-point correction 0.379914 Eh
Thermal correction to Energy 0.401929 Eh
Thermal correction to Enthalpy 0.402873 Eh
Thermal correction to Gibbs Free Energy 0.327876 Eh
Sum of electronic and zero-point Energies -1167.466885 Eh
Sum of electronic and thermal Energies -1167.444870 Eh
Sum of electronic and thermal Enthalpies -1167.443926 Eh
Sum of electronic and thermal Free Energies -1167.518923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2630 1.5961 0.7366 1.7774

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8632 -143.9360 -160.4481 -2.5828 8.0933 0.8258

Report data Creative Commons License
This HTML file Creative Commons License