GENERAL INFO

Title: 000058503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 22 N 2 O 1
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: -1187.09811848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4530 -2.4546 -1.6561 5.3476

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1174 -166.8084 -148.8425 2.3443 -4.2988 -3.6568

JOB |

Energies

Energy Value Units
SCF Done: -1187.09797343 Eh
Zero-point correction 0.407163 Eh
Thermal correction to Energy 0.431457 Eh
Thermal correction to Enthalpy 0.432401 Eh
Thermal correction to Gibbs Free Energy 0.348025 Eh
Sum of electronic and zero-point Energies -1186.690810 Eh
Sum of electronic and thermal Energies -1186.666517 Eh
Sum of electronic and thermal Enthalpies -1186.665573 Eh
Sum of electronic and thermal Free Energies -1186.749948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9368 2.1697 -2.8976 5.3481

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9794 -147.7326 -167.3374 4.1896 0.4334 3.3196

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