GENERAL INFO

Title: 000203131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 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: -994.820551055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4701 2.0381 -3.5465 4.7784

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6902 -122.4644 -137.1324 -2.9310 9.6305 -0.1333

JOB |

Energies

Energy Value Units
SCF Done: -994.820391684 Eh
Zero-point correction 0.360070 Eh
Thermal correction to Energy 0.382533 Eh
Thermal correction to Enthalpy 0.383477 Eh
Thermal correction to Gibbs Free Energy 0.302070 Eh
Sum of electronic and zero-point Energies -994.460322 Eh
Sum of electronic and thermal Energies -994.437859 Eh
Sum of electronic and thermal Enthalpies -994.436915 Eh
Sum of electronic and thermal Free Energies -994.518322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9357 0.4539 3.7429 4.7785

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6985 -128.2301 -133.2542 -2.2723 -7.8320 -7.8886

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