GENERAL INFO

Title: 000264612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162735
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: -1185.37932974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8906 -2.6722 -2.5327 4.6809

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2764 -155.4380 -160.1660 1.3409 7.7088 2.7427

JOB |

Energies

Energy Value Units
SCF Done: -1185.37925368 Eh
Zero-point correction 0.405831 Eh
Thermal correction to Energy 0.431585 Eh
Thermal correction to Enthalpy 0.432529 Eh
Thermal correction to Gibbs Free Energy 0.346529 Eh
Sum of electronic and zero-point Energies -1184.973423 Eh
Sum of electronic and thermal Energies -1184.947669 Eh
Sum of electronic and thermal Enthalpies -1184.946725 Eh
Sum of electronic and thermal Free Energies -1185.032725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3755 2.2397 -2.3448 4.6806

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1978 -152.9092 -160.3747 -7.9793 -9.7896 -0.1537

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