GENERAL INFO

Title: 000211538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H27N3O4
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: -1394.04376771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1963 2.0920 1.6051 4.9560

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.3228 -147.4787 -183.8207 6.8618 -11.3588 -2.4909

JOB |

Energies

Energy Value Units
SCF Done: -1394.04371658 Eh
Zero-point correction 0.468422 Eh
Thermal correction to Energy 0.497246 Eh
Thermal correction to Enthalpy 0.498190 Eh
Thermal correction to Gibbs Free Energy 0.403939 Eh
Sum of electronic and zero-point Energies -1393.575295 Eh
Sum of electronic and thermal Energies -1393.546471 Eh
Sum of electronic and thermal Enthalpies -1393.545526 Eh
Sum of electronic and thermal Free Energies -1393.639777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3221 1.7366 1.6944 4.9566

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.0235 -146.5498 -184.5739 5.3510 -10.6213 -0.4932

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