GENERAL INFO

Title: 000053214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 27 N 3 O 5
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: -1202.81495454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2590 -4.1296 0.0028 4.7071

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7027 -149.8636 -142.1549 -2.5028 -12.6321 -6.5340

JOB |

Energies

Energy Value Units
SCF Done: -1202.81494701 Eh
Zero-point correction 0.427278 Eh
Thermal correction to Energy 0.456705 Eh
Thermal correction to Enthalpy 0.457649 Eh
Thermal correction to Gibbs Free Energy 0.361427 Eh
Sum of electronic and zero-point Energies -1202.387669 Eh
Sum of electronic and thermal Energies -1202.358242 Eh
Sum of electronic and thermal Enthalpies -1202.357298 Eh
Sum of electronic and thermal Free Energies -1202.453520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1995 4.1609 0.0808 4.7072

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9815 -150.4194 -142.6294 -2.7338 11.1571 6.1043

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