GENERAL INFO

Title: 000093676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 24 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: -1188.26719471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0993 -0.0386 -1.6266 1.6301

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.1052 -151.5475 -158.4478 -4.7517 -0.8142 -0.1982

JOB |

Energies

Energy Value Units
SCF Done: -1188.26710689 Eh
Zero-point correction 0.428941 Eh
Thermal correction to Energy 0.453699 Eh
Thermal correction to Enthalpy 0.454643 Eh
Thermal correction to Gibbs Free Energy 0.368242 Eh
Sum of electronic and zero-point Energies -1187.838166 Eh
Sum of electronic and thermal Energies -1187.813408 Eh
Sum of electronic and thermal Enthalpies -1187.812464 Eh
Sum of electronic and thermal Free Energies -1187.898865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0149 -0.0164 1.6298 1.6300

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.3976 -159.3177 -158.4748 10.7000 -0.1993 -0.0651

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