GENERAL INFO

Title: 000240778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15NO4
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: -935.073549005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0783 7.0950 -1.2774 7.5027

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4624 -114.3703 -120.0805 -10.9202 -7.6083 -7.7346

JOB |

Energies

Energy Value Units
SCF Done: -935.073563910 Eh
Zero-point correction 0.269306 Eh
Thermal correction to Energy 0.288467 Eh
Thermal correction to Enthalpy 0.289411 Eh
Thermal correction to Gibbs Free Energy 0.219137 Eh
Sum of electronic and zero-point Energies -934.804258 Eh
Sum of electronic and thermal Energies -934.785097 Eh
Sum of electronic and thermal Enthalpies -934.784153 Eh
Sum of electronic and thermal Free Energies -934.854427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3371 7.4595 -0.7302 7.5027

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6420 -117.3942 -122.4549 -10.1081 -5.4363 -7.7385

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