GENERAL INFO

Title: 000229835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H28N2O4
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: -1340.03264031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7408 0.9691 1.7236 2.6345

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4570 -178.4539 -183.0117 -23.4922 10.8234 -7.7442

JOB |

Energies

Energy Value Units
SCF Done: -1340.03253995 Eh
Zero-point correction 0.473415 Eh
Thermal correction to Energy 0.501809 Eh
Thermal correction to Enthalpy 0.502753 Eh
Thermal correction to Gibbs Free Energy 0.409476 Eh
Sum of electronic and zero-point Energies -1339.559125 Eh
Sum of electronic and thermal Energies -1339.530731 Eh
Sum of electronic and thermal Enthalpies -1339.529787 Eh
Sum of electronic and thermal Free Energies -1339.623064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9499 1.7018 0.4940 2.6348

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3507 -189.0953 -175.5666 1.1495 21.7077 2.1243

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