GENERAL INFO

Title: 000134417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 25 N 1 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: -1172.26915202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4070 -2.5098 2.5723 4.3254

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7404 -158.2175 -159.9812 8.6291 -0.5231 2.4565

JOB |

Energies

Energy Value Units
SCF Done: -1172.26911664 Eh
Zero-point correction 0.438264 Eh
Thermal correction to Energy 0.463252 Eh
Thermal correction to Enthalpy 0.464197 Eh
Thermal correction to Gibbs Free Energy 0.380775 Eh
Sum of electronic and zero-point Energies -1171.830853 Eh
Sum of electronic and thermal Energies -1171.805864 Eh
Sum of electronic and thermal Enthalpies -1171.804920 Eh
Sum of electronic and thermal Free Energies -1171.888342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4859 2.4009 -2.6007 4.3253

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5850 -158.1069 -160.1403 -8.5084 0.5144 2.4613

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