GENERAL INFO

Title: 000270452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17NO4
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: -860.085483399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9562 -0.1146 -0.2269 5.9616

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6281 -111.5670 -106.1283 -9.8856 -1.9273 -0.7666

JOB |

Energies

Energy Value Units
SCF Done: -860.085456444 Eh
Zero-point correction 0.279388 Eh
Thermal correction to Energy 0.298002 Eh
Thermal correction to Enthalpy 0.298946 Eh
Thermal correction to Gibbs Free Energy 0.231250 Eh
Sum of electronic and zero-point Energies -859.806068 Eh
Sum of electronic and thermal Energies -859.787455 Eh
Sum of electronic and thermal Enthalpies -859.786510 Eh
Sum of electronic and thermal Free Energies -859.854207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9498 0.2611 0.2672 5.9616

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0566 -111.1980 -106.0623 9.3854 1.1442 -0.4276

Report data Creative Commons License
This HTML file Creative Commons License