GENERAL INFO

Title: 000226731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15NO4
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: -782.876635514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8471 5.0820 0.0121 5.1521

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4010 -96.2109 -94.3483 -2.5085 -0.0844 0.0181

JOB |

Energies

Energy Value Units
SCF Done: -782.876635396 Eh
Zero-point correction 0.246889 Eh
Thermal correction to Energy 0.264488 Eh
Thermal correction to Enthalpy 0.265432 Eh
Thermal correction to Gibbs Free Energy 0.199676 Eh
Sum of electronic and zero-point Energies -782.629746 Eh
Sum of electronic and thermal Energies -782.612147 Eh
Sum of electronic and thermal Enthalpies -782.611203 Eh
Sum of electronic and thermal Free Energies -782.676960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8554 -5.0806 -0.0063 5.1521

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4188 -96.3021 -94.3487 2.3885 0.0029 0.0035

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