GENERAL INFO

Title: 000053585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -896.044692472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7783 0.9227 -1.6937 2.0798

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3632 -95.6019 -103.3712 -1.4611 5.1955 -0.9364

JOB |

Energies

Energy Value Units
SCF Done: -896.044642478 Eh
Zero-point correction 0.258808 Eh
Thermal correction to Energy 0.276846 Eh
Thermal correction to Enthalpy 0.277790 Eh
Thermal correction to Gibbs Free Energy 0.210074 Eh
Sum of electronic and zero-point Energies -895.785835 Eh
Sum of electronic and thermal Energies -895.767797 Eh
Sum of electronic and thermal Enthalpies -895.766853 Eh
Sum of electronic and thermal Free Energies -895.834568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7292 -0.6040 -1.8521 2.0801

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9717 -96.1275 -102.9353 -0.5052 -5.2529 2.3462

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