GENERAL INFO

Title: 000230503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H26N2O4
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: -1224.58587199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4287 -0.1292 1.3811 2.7969

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8668 -158.1535 -161.4972 -13.2133 -22.3937 3.1854

JOB |

Energies

Energy Value Units
SCF Done: -1224.58586401 Eh
Zero-point correction 0.432371 Eh
Thermal correction to Energy 0.459897 Eh
Thermal correction to Enthalpy 0.460841 Eh
Thermal correction to Gibbs Free Energy 0.371089 Eh
Sum of electronic and zero-point Energies -1224.153493 Eh
Sum of electronic and thermal Energies -1224.125967 Eh
Sum of electronic and thermal Enthalpies -1224.125023 Eh
Sum of electronic and thermal Free Energies -1224.214775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3857 0.0958 -1.4563 2.7967

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5084 -158.0436 -162.9407 13.6547 20.5659 2.7393

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