GENERAL INFO

Title: 000051716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 1 O 6
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: -1010.44815249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8514 0.8819 2.6754 6.4941

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1202 -115.8373 -113.9647 6.3721 -10.0170 5.5465

JOB |

Energies

Energy Value Units
SCF Done: -1010.44813442 Eh
Zero-point correction 0.291185 Eh
Thermal correction to Energy 0.310732 Eh
Thermal correction to Enthalpy 0.311676 Eh
Thermal correction to Gibbs Free Energy 0.242834 Eh
Sum of electronic and zero-point Energies -1010.156950 Eh
Sum of electronic and thermal Energies -1010.137403 Eh
Sum of electronic and thermal Enthalpies -1010.136459 Eh
Sum of electronic and thermal Free Energies -1010.205301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8097 1.0527 2.7043 6.4941

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2123 -115.5759 -114.0458 6.4228 -9.7386 5.6353

Report data Creative Commons License
This HTML file Creative Commons License