GENERAL INFO

Title: 000127751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 26 N 3 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1244.02230635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1640 6.3381 0.1282 6.3415

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.8814 -156.6136 -172.0336 1.4133 -2.2589 0.7224

JOB |

Energies

Energy Value Units
SCF Done: -1244.02231390 Eh
Zero-point correction 0.465380 Eh
Thermal correction to Energy 0.489525 Eh
Thermal correction to Enthalpy 0.490469 Eh
Thermal correction to Gibbs Free Energy 0.412435 Eh
Sum of electronic and zero-point Energies -1243.556934 Eh
Sum of electronic and thermal Energies -1243.532789 Eh
Sum of electronic and thermal Enthalpies -1243.531845 Eh
Sum of electronic and thermal Free Energies -1243.609879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2185 -5.9646 -0.0457 5.9687

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.8493 -157.5715 -172.0623 -0.3373 1.6460 0.5711

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