GENERAL INFO

Title: 000132073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 N 2 O 4
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: -1225.84084421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6790 6.9856 1.0304 7.2581

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1676 -158.1462 -171.0374 8.4714 6.2548 -0.2741

JOB |

Energies

Energy Value Units
SCF Done: -1225.84080983 Eh
Zero-point correction 0.454398 Eh
Thermal correction to Energy 0.482445 Eh
Thermal correction to Enthalpy 0.483389 Eh
Thermal correction to Gibbs Free Energy 0.393266 Eh
Sum of electronic and zero-point Energies -1225.386412 Eh
Sum of electronic and thermal Energies -1225.358365 Eh
Sum of electronic and thermal Enthalpies -1225.357421 Eh
Sum of electronic and thermal Free Energies -1225.447544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0577 6.4767 1.1761 7.2582

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2197 -163.2238 -169.7129 4.7288 8.4830 -1.3997

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