GENERAL INFO

Title: 000285288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24N2O4
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: -1185.29251621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8594 -0.7180 -1.2703 3.2102

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1907 -138.2548 -154.4273 -8.0558 11.4198 0.2433

JOB |

Energies

Energy Value Units
SCF Done: -1185.29256399 Eh
Zero-point correction 0.400577 Eh
Thermal correction to Energy 0.427911 Eh
Thermal correction to Enthalpy 0.428856 Eh
Thermal correction to Gibbs Free Energy 0.338068 Eh
Sum of electronic and zero-point Energies -1184.891987 Eh
Sum of electronic and thermal Energies -1184.864653 Eh
Sum of electronic and thermal Enthalpies -1184.863708 Eh
Sum of electronic and thermal Free Energies -1184.954496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9141 -0.4945 1.2541 3.2108

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2436 -138.8178 -152.9322 9.8548 11.0641 -2.4730

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