GENERAL INFO

Title: 000131257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 23 N 1 O 4
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: -1320.38886535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6921 -3.9705 -1.7065 5.0916

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1932 -186.5242 -173.1199 12.5919 3.2010 -12.0603

JOB |

Energies

Energy Value Units
SCF Done: -1320.38878718 Eh
Zero-point correction 0.421228 Eh
Thermal correction to Energy 0.446977 Eh
Thermal correction to Enthalpy 0.447921 Eh
Thermal correction to Gibbs Free Energy 0.362196 Eh
Sum of electronic and zero-point Energies -1319.967559 Eh
Sum of electronic and thermal Energies -1319.941810 Eh
Sum of electronic and thermal Enthalpies -1319.940866 Eh
Sum of electronic and thermal Free Energies -1320.026592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5503 -4.2366 -1.2129 5.0915

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8542 -190.9740 -169.8902 11.3028 0.1387 -10.0575

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