GENERAL INFO

Title: 000005690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 26 N 2 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: -1377.83558463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3382 -0.9421 1.8892 2.4995

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.1097 -191.7296 -182.0177 6.3491 6.3635 2.0028

JOB |

Energies

Energy Value Units
SCF Done: -1377.83557321 Eh
Zero-point correction 0.468744 Eh
Thermal correction to Energy 0.495581 Eh
Thermal correction to Enthalpy 0.496525 Eh
Thermal correction to Gibbs Free Energy 0.408986 Eh
Sum of electronic and zero-point Energies -1377.366829 Eh
Sum of electronic and thermal Energies -1377.339993 Eh
Sum of electronic and thermal Enthalpies -1377.339048 Eh
Sum of electronic and thermal Free Energies -1377.426588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3855 1.2673 1.6506 2.5000

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.9124 -191.8165 -181.4982 5.6500 -7.1406 0.0596

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