GENERAL INFO

Title: 000248190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150738
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: -858.921225671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9311 -1.1706 -1.1773 4.2673

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4288 -97.6111 -107.8178 1.8802 -21.1047 3.3861

JOB |

Energies

Energy Value Units
SCF Done: -858.921179807 Eh
Zero-point correction 0.259306 Eh
Thermal correction to Energy 0.277191 Eh
Thermal correction to Enthalpy 0.278135 Eh
Thermal correction to Gibbs Free Energy 0.211352 Eh
Sum of electronic and zero-point Energies -858.661874 Eh
Sum of electronic and thermal Energies -858.643989 Eh
Sum of electronic and thermal Enthalpies -858.643044 Eh
Sum of electronic and thermal Free Energies -858.709827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9631 -0.3014 1.5537 4.2675

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9168 -98.6237 -112.4837 -3.7788 -20.4053 -8.0827

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