GENERAL INFO

Title: 000055036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34502
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: -1224.54996256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9582 4.8859 1.3519 5.4346

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7363 -162.5834 -157.3013 13.7288 10.5145 2.1800

JOB |

Energies

Energy Value Units
SCF Done: -1224.55010366 Eh
Zero-point correction 0.433988 Eh
Thermal correction to Energy 0.460002 Eh
Thermal correction to Enthalpy 0.460946 Eh
Thermal correction to Gibbs Free Energy 0.375616 Eh
Sum of electronic and zero-point Energies -1224.116116 Eh
Sum of electronic and thermal Energies -1224.090102 Eh
Sum of electronic and thermal Enthalpies -1224.089158 Eh
Sum of electronic and thermal Free Energies -1224.174488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1297 4.9095 0.9407 5.4336

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3188 -163.3929 -159.0699 14.3611 9.0002 1.1214

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