GENERAL INFO

Title: 000105256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 N 2 O 3
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: -993.733250329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9734 0.4994 -1.2420 1.6551

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7388 -115.6695 -120.3492 5.3245 5.1261 3.1822

JOB |

Energies

Energy Value Units
SCF Done: -993.733266513 Eh
Zero-point correction 0.339827 Eh
Thermal correction to Energy 0.361805 Eh
Thermal correction to Enthalpy 0.362750 Eh
Thermal correction to Gibbs Free Energy 0.286406 Eh
Sum of electronic and zero-point Energies -993.393440 Eh
Sum of electronic and thermal Energies -993.371461 Eh
Sum of electronic and thermal Enthalpies -993.370517 Eh
Sum of electronic and thermal Free Energies -993.446861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9368 -0.2023 1.3489 1.6547

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5013 -117.4880 -122.4287 -7.0667 -2.5220 0.1296

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