GENERAL INFO

Title: 000157871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 N 2 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: -1145.10271199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9445 0.1375 1.7257 5.2388

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4524 -131.9434 -142.0535 -21.9239 -11.9731 4.3959

JOB |

Energies

Energy Value Units
SCF Done: -1145.10267949 Eh
Zero-point correction 0.365650 Eh
Thermal correction to Energy 0.391097 Eh
Thermal correction to Enthalpy 0.392041 Eh
Thermal correction to Gibbs Free Energy 0.308279 Eh
Sum of electronic and zero-point Energies -1144.737029 Eh
Sum of electronic and thermal Energies -1144.711583 Eh
Sum of electronic and thermal Enthalpies -1144.710638 Eh
Sum of electronic and thermal Free Energies -1144.794400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9273 0.2971 1.7550 5.2390

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8518 -127.5188 -144.2260 -25.5551 -5.1663 0.8496

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