GENERAL INFO

Title: 000068801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 20 N 2 O 2
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: -1108.86636935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2585 -0.3283 2.7922 3.6063

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6460 -126.8405 -157.3123 3.2606 -13.9882 1.3481

JOB |

Energies

Energy Value Units
SCF Done: -1108.86633707 Eh
Zero-point correction 0.364320 Eh
Thermal correction to Energy 0.387767 Eh
Thermal correction to Enthalpy 0.388711 Eh
Thermal correction to Gibbs Free Energy 0.305523 Eh
Sum of electronic and zero-point Energies -1108.502017 Eh
Sum of electronic and thermal Energies -1108.478570 Eh
Sum of electronic and thermal Enthalpies -1108.477626 Eh
Sum of electronic and thermal Free Energies -1108.560814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3577 0.1520 2.7247 3.6064

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4721 -127.9056 -155.5817 1.1872 -15.1372 -4.4085

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