GENERAL INFO

Title: 000182972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 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: -934.138218580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4643 1.5286 -0.9724 4.8179

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0044 -113.3969 -119.5149 -17.1861 10.5592 -1.6479

JOB |

Energies

Energy Value Units
SCF Done: -934.138190579 Eh
Zero-point correction 0.262885 Eh
Thermal correction to Energy 0.281316 Eh
Thermal correction to Enthalpy 0.282260 Eh
Thermal correction to Gibbs Free Energy 0.213198 Eh
Sum of electronic and zero-point Energies -933.875305 Eh
Sum of electronic and thermal Energies -933.856875 Eh
Sum of electronic and thermal Enthalpies -933.855930 Eh
Sum of electronic and thermal Free Energies -933.924993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5628 -1.3823 0.6946 4.8179

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3862 -110.7720 -119.6449 19.5974 -8.0676 -1.4325

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