GENERAL INFO

Title: 000033878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 N 3 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: -1279.96307559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7455 -3.3358 1.0745 4.4520

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6776 -148.1985 -163.4538 13.9288 7.3851 -5.5675

JOB |

Energies

Energy Value Units
SCF Done: -1279.96302628 Eh
Zero-point correction 0.450662 Eh
Thermal correction to Energy 0.478841 Eh
Thermal correction to Enthalpy 0.479785 Eh
Thermal correction to Gibbs Free Energy 0.386053 Eh
Sum of electronic and zero-point Energies -1279.512365 Eh
Sum of electronic and thermal Energies -1279.484185 Eh
Sum of electronic and thermal Enthalpies -1279.483241 Eh
Sum of electronic and thermal Free Energies -1279.576973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9530 -3.9984 0.1354 4.4519

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4744 -163.8522 -168.9684 3.7125 -1.7431 9.3722

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