GENERAL INFO

Title: 000132315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 25 N 3 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: -1468.96290454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8316 4.9654 2.7921 6.3615

Quadrupole moment

XX YY ZZ XY XZ YZ
-271.4884 -192.7484 -192.5795 0.5769 -12.5427 -9.5768

JOB |

Energies

Energy Value Units
SCF Done: -1468.96289401 Eh
Zero-point correction 0.457591 Eh
Thermal correction to Energy 0.487108 Eh
Thermal correction to Enthalpy 0.488052 Eh
Thermal correction to Gibbs Free Energy 0.390238 Eh
Sum of electronic and zero-point Energies -1468.505303 Eh
Sum of electronic and thermal Energies -1468.475786 Eh
Sum of electronic and thermal Enthalpies -1468.474842 Eh
Sum of electronic and thermal Free Energies -1468.572656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9801 -5.3352 -1.7680 6.3617

Quadrupole moment

XX YY ZZ XY XZ YZ
-270.7465 -196.7806 -188.6817 -0.7502 11.9452 -8.3017

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