GENERAL INFO

Title: 000263270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167790
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: -973.053823280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2674 0.1514 0.4632 6.2863

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4413 -124.1329 -121.4145 -6.1241 -10.7557 1.5667

JOB |

Energies

Energy Value Units
SCF Done: -973.053767731 Eh
Zero-point correction 0.275200 Eh
Thermal correction to Energy 0.294689 Eh
Thermal correction to Enthalpy 0.295633 Eh
Thermal correction to Gibbs Free Energy 0.224364 Eh
Sum of electronic and zero-point Energies -972.778568 Eh
Sum of electronic and thermal Energies -972.759079 Eh
Sum of electronic and thermal Enthalpies -972.758134 Eh
Sum of electronic and thermal Free Energies -972.829404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2558 0.6103 -0.1347 6.2869

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5370 -120.2227 -124.7289 12.0471 -1.2649 -0.7020

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