GENERAL INFO

Title: 000037213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 N 1 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: -1049.38073272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2170 -3.1578 -0.6839 3.2383

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1923 -136.6442 -131.7096 -2.2299 4.4964 2.1028

JOB |

Energies

Energy Value Units
SCF Done: -1049.38073594 Eh
Zero-point correction 0.301656 Eh
Thermal correction to Energy 0.322583 Eh
Thermal correction to Enthalpy 0.323527 Eh
Thermal correction to Gibbs Free Energy 0.249262 Eh
Sum of electronic and zero-point Energies -1049.079080 Eh
Sum of electronic and thermal Energies -1049.058153 Eh
Sum of electronic and thermal Enthalpies -1049.057209 Eh
Sum of electronic and thermal Free Energies -1049.131473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1878 -3.1885 0.5338 3.2384

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0792 -136.4439 -131.9664 3.3417 4.2411 -2.2882

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