GENERAL INFO

Title: 000210982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H23NO3
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: -1207.10214966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4557 1.4522 -0.3201 1.5553

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8064 -150.7449 -169.0128 -13.0191 -0.3432 -0.4043

JOB |

Energies

Energy Value Units
SCF Done: -1207.10210540 Eh
Zero-point correction 0.408001 Eh
Thermal correction to Energy 0.433160 Eh
Thermal correction to Enthalpy 0.434105 Eh
Thermal correction to Gibbs Free Energy 0.348254 Eh
Sum of electronic and zero-point Energies -1206.694104 Eh
Sum of electronic and thermal Energies -1206.668945 Eh
Sum of electronic and thermal Enthalpies -1206.668001 Eh
Sum of electronic and thermal Free Energies -1206.753851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4468 1.4206 0.4511 1.5560

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0916 -150.7679 -168.9173 13.1789 0.2885 1.0676

Report data Creative Commons License
This HTML file Creative Commons License