GENERAL INFO

Title: 000285847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178979
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15NO4
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: -972.990500205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8620 -8.8125 2.2645 9.5383

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4012 -125.0096 -119.0968 14.5871 -3.6278 1.7663

JOB |

Energies

Energy Value Units
SCF Done: -972.990541773 Eh
Zero-point correction 0.275609 Eh
Thermal correction to Energy 0.294833 Eh
Thermal correction to Enthalpy 0.295777 Eh
Thermal correction to Gibbs Free Energy 0.224709 Eh
Sum of electronic and zero-point Energies -972.714933 Eh
Sum of electronic and thermal Energies -972.695709 Eh
Sum of electronic and thermal Enthalpies -972.694765 Eh
Sum of electronic and thermal Free Energies -972.765833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1405 -1.0198 2.5275 9.5382

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8785 -111.8811 -118.9269 -8.7163 -2.7038 -2.8597

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