GENERAL INFO

Title: 000034361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -935.279105600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1337 3.2290 0.8278 3.9578

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1115 -106.2343 -116.1676 -10.5428 -19.2580 8.4282

JOB |

Energies

Energy Value Units
SCF Done: -935.279090962 Eh
Zero-point correction 0.286736 Eh
Thermal correction to Energy 0.304408 Eh
Thermal correction to Enthalpy 0.305353 Eh
Thermal correction to Gibbs Free Energy 0.241116 Eh
Sum of electronic and zero-point Energies -934.992355 Eh
Sum of electronic and thermal Energies -934.974683 Eh
Sum of electronic and thermal Enthalpies -934.973738 Eh
Sum of electronic and thermal Free Energies -935.037975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0465 -3.2802 0.8460 3.9577

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8092 -107.1906 -115.2323 -11.4868 19.5194 -8.2285

Report data Creative Commons License
This HTML file Creative Commons License