GENERAL INFO

Title: 000267473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H22N2O3
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: -1223.19385565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1678 -3.6352 3.4518 5.4616

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1909 -153.7003 -154.3609 -4.3348 -9.8621 2.2331

JOB |

Energies

Energy Value Units
SCF Done: -1223.19386843 Eh
Zero-point correction 0.394725 Eh
Thermal correction to Energy 0.420487 Eh
Thermal correction to Enthalpy 0.421431 Eh
Thermal correction to Gibbs Free Energy 0.335580 Eh
Sum of electronic and zero-point Energies -1222.799143 Eh
Sum of electronic and thermal Energies -1222.773382 Eh
Sum of electronic and thermal Enthalpies -1222.772437 Eh
Sum of electronic and thermal Free Energies -1222.858289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0719 -0.0607 5.0529 5.4615

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7290 -154.7258 -156.9616 -4.7481 -3.1879 -0.3265

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