GENERAL INFO

Title: 000050164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 29 H 27 N 1 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: -1324.63901468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6608 -1.7918 1.9785 2.7498

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6995 -169.9156 -199.0496 1.0247 -3.3649 3.7147

JOB |

Energies

Energy Value Units
SCF Done: -1324.63913993 Eh
Zero-point correction 0.479466 Eh
Thermal correction to Energy 0.506542 Eh
Thermal correction to Enthalpy 0.507486 Eh
Thermal correction to Gibbs Free Energy 0.422660 Eh
Sum of electronic and zero-point Energies -1324.159674 Eh
Sum of electronic and thermal Energies -1324.132598 Eh
Sum of electronic and thermal Enthalpies -1324.131654 Eh
Sum of electronic and thermal Free Energies -1324.216480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6746 1.6261 2.1108 2.7486

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2903 -169.6925 -198.8745 0.3011 5.8835 -1.0042

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