GENERAL INFO

Title: 000289108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H20N2O2
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: -1146.81728801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4990 -3.8008 -0.7990 3.9158

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4403 -151.5003 -146.2679 5.9389 0.4541 -0.6550

JOB |

Energies

Energy Value Units
SCF Done: -1146.81725945 Eh
Zero-point correction 0.367582 Eh
Thermal correction to Energy 0.391082 Eh
Thermal correction to Enthalpy 0.392027 Eh
Thermal correction to Gibbs Free Energy 0.311778 Eh
Sum of electronic and zero-point Energies -1146.449678 Eh
Sum of electronic and thermal Energies -1146.426177 Eh
Sum of electronic and thermal Enthalpies -1146.425233 Eh
Sum of electronic and thermal Free Energies -1146.505482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2418 3.6669 -1.3514 3.9155

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3023 -150.8057 -146.3884 6.0312 -1.4731 1.0242

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