GENERAL INFO

Title: 000253913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H22N2O2
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: -1148.09094041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1878 -2.7290 -5.1464 7.8004

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1186 -153.7474 -161.0910 -10.0948 -28.7246 -11.6039

JOB |

Energies

Energy Value Units
SCF Done: -1148.09089914 Eh
Zero-point correction 0.393435 Eh
Thermal correction to Energy 0.417248 Eh
Thermal correction to Enthalpy 0.418192 Eh
Thermal correction to Gibbs Free Energy 0.334496 Eh
Sum of electronic and zero-point Energies -1147.697464 Eh
Sum of electronic and thermal Energies -1147.673651 Eh
Sum of electronic and thermal Enthalpies -1147.672707 Eh
Sum of electronic and thermal Free Energies -1147.756403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6928 3.0612 -6.1520 7.8009

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8516 -154.1007 -170.6808 8.8782 -23.2073 12.1287

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