GENERAL INFO

Title: 000195737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 25 N 3 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: -1356.82109628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5124 -2.7295 -1.9623 3.6862

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.2433 -178.9551 -168.1590 4.0620 0.2995 2.5535

JOB |

Energies

Energy Value Units
SCF Done: -1356.82106429 Eh
Zero-point correction 0.455407 Eh
Thermal correction to Energy 0.483050 Eh
Thermal correction to Enthalpy 0.483995 Eh
Thermal correction to Gibbs Free Energy 0.394534 Eh
Sum of electronic and zero-point Energies -1356.365657 Eh
Sum of electronic and thermal Energies -1356.338014 Eh
Sum of electronic and thermal Enthalpies -1356.337070 Eh
Sum of electronic and thermal Free Energies -1356.426530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8148 2.9691 -1.2162 3.6862

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.4226 -179.0223 -169.5867 4.1535 0.1461 -3.6420

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