GENERAL INFO

Title: 000216806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126221
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C29H26N2O2
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: -1378.71553185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2583 0.9260 1.6122 1.8771

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.5870 -183.5824 -187.1877 -6.2097 10.6734 1.7375

JOB |

Energies

Energy Value Units
SCF Done: -1378.71540015 Eh
Zero-point correction 0.471644 Eh
Thermal correction to Energy 0.498605 Eh
Thermal correction to Enthalpy 0.499549 Eh
Thermal correction to Gibbs Free Energy 0.412224 Eh
Sum of electronic and zero-point Energies -1378.243756 Eh
Sum of electronic and thermal Energies -1378.216795 Eh
Sum of electronic and thermal Enthalpies -1378.215851 Eh
Sum of electronic and thermal Free Energies -1378.303176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2347 -1.0861 1.5124 1.8767

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.9029 -183.2139 -187.2629 -5.2136 -11.0506 -1.3317

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