GENERAL INFO

Title: 000205669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124614
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15NO4
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: -858.971566465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0567 -4.2498 1.3072 4.4467

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6304 -108.6810 -112.4653 1.6646 -8.1223 3.3640

JOB |

Energies

Energy Value Units
SCF Done: -858.971528281 Eh
Zero-point correction 0.260518 Eh
Thermal correction to Energy 0.277755 Eh
Thermal correction to Enthalpy 0.278699 Eh
Thermal correction to Gibbs Free Energy 0.211671 Eh
Sum of electronic and zero-point Energies -858.711010 Eh
Sum of electronic and thermal Energies -858.693773 Eh
Sum of electronic and thermal Enthalpies -858.692829 Eh
Sum of electronic and thermal Free Energies -858.759857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0370 -4.2618 -1.2674 4.4465

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1205 -113.2164 -109.1500 6.5287 -4.2947 2.3779

Report data Creative Commons License
This HTML file Creative Commons License