GENERAL INFO

Title: 000296843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189426
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: -934.976142824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8949 -0.7638 0.0235 5.9443

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8881 -118.4708 -113.2542 10.0230 3.1105 -1.2138

JOB |

Energies

Energy Value Units
SCF Done: -934.976113190 Eh
Zero-point correction 0.273248 Eh
Thermal correction to Energy 0.290023 Eh
Thermal correction to Enthalpy 0.290967 Eh
Thermal correction to Gibbs Free Energy 0.226260 Eh
Sum of electronic and zero-point Energies -934.702865 Eh
Sum of electronic and thermal Energies -934.686091 Eh
Sum of electronic and thermal Enthalpies -934.685146 Eh
Sum of electronic and thermal Free Energies -934.749854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9228 -0.4900 -0.1159 5.9442

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0603 -119.3490 -113.3890 11.1254 -2.4563 1.7888

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