GENERAL INFO

Title: 000062520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 1 O 4
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: -860.170394257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0650 -6.1080 -0.1831 6.1111

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6559 -109.3812 -104.7674 -0.0366 -0.7681 -0.0828

JOB |

Energies

Energy Value Units
SCF Done: -860.170373865 Eh
Zero-point correction 0.279106 Eh
Thermal correction to Energy 0.298407 Eh
Thermal correction to Enthalpy 0.299351 Eh
Thermal correction to Gibbs Free Energy 0.229079 Eh
Sum of electronic and zero-point Energies -859.891267 Eh
Sum of electronic and thermal Energies -859.871967 Eh
Sum of electronic and thermal Enthalpies -859.871022 Eh
Sum of electronic and thermal Free Energies -859.941295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 -6.1109 0.0064 6.1109

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5397 -111.5087 -104.8845 -0.0112 -0.6664 -0.0011

Report data Creative Commons License
This HTML file Creative Commons License