GENERAL INFO

Title: 000156454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 26 N 2 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: -1376.71265357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8477 -0.2654 -5.1308 5.4598

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3242 -176.1103 -197.1519 -0.7681 -16.4671 14.2467

JOB |

Energies

Energy Value Units
SCF Done: -1376.71256342 Eh
Zero-point correction 0.449357 Eh
Thermal correction to Energy 0.480283 Eh
Thermal correction to Enthalpy 0.481227 Eh
Thermal correction to Gibbs Free Energy 0.381598 Eh
Sum of electronic and zero-point Energies -1376.263206 Eh
Sum of electronic and thermal Energies -1376.232280 Eh
Sum of electronic and thermal Enthalpies -1376.231336 Eh
Sum of electronic and thermal Free Energies -1376.330966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5467 -0.4169 -5.2196 5.4598

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3134 -174.7877 -200.6974 -3.0545 -14.5193 13.6996

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