GENERAL INFO

Title: 000134415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 25 N 1 O 3
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: -1322.50943599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1145 -0.7451 2.3141 2.4338

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4114 -167.9774 -171.2839 6.6834 15.3805 -5.2305

JOB |

Energies

Energy Value Units
SCF Done: -1322.50945890 Eh
Zero-point correction 0.447016 Eh
Thermal correction to Energy 0.474570 Eh
Thermal correction to Enthalpy 0.475514 Eh
Thermal correction to Gibbs Free Energy 0.387552 Eh
Sum of electronic and zero-point Energies -1322.062443 Eh
Sum of electronic and thermal Energies -1322.034889 Eh
Sum of electronic and thermal Enthalpies -1322.033945 Eh
Sum of electronic and thermal Free Energies -1322.121907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1530 -1.0571 -2.1868 2.4337

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6485 -167.1008 -173.0367 -3.7940 15.7264 5.4049

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