GENERAL INFO

Title: 000045496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 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: -1224.52825712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1713 -3.0344 2.6059 7.3541

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.7410 -146.3450 -157.9933 17.2759 -18.2853 7.1903

JOB |

Energies

Energy Value Units
SCF Done: -1224.52822951 Eh
Zero-point correction 0.432333 Eh
Thermal correction to Energy 0.459002 Eh
Thermal correction to Enthalpy 0.459946 Eh
Thermal correction to Gibbs Free Energy 0.371343 Eh
Sum of electronic and zero-point Energies -1224.095897 Eh
Sum of electronic and thermal Energies -1224.069228 Eh
Sum of electronic and thermal Enthalpies -1224.068284 Eh
Sum of electronic and thermal Free Energies -1224.156886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0833 3.2283 -2.5808 7.3545

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.4206 -147.6910 -157.7791 -19.5290 17.8833 7.5688

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