GENERAL INFO

Title: 000284280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17NO4
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: -974.254640298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7909 5.6094 1.4842 6.9311

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4699 -128.1523 -122.6460 -12.4509 -7.2967 -1.9839

JOB |

Energies

Energy Value Units
SCF Done: -974.254638410 Eh
Zero-point correction 0.297875 Eh
Thermal correction to Energy 0.317474 Eh
Thermal correction to Enthalpy 0.318418 Eh
Thermal correction to Gibbs Free Energy 0.248026 Eh
Sum of electronic and zero-point Energies -973.956763 Eh
Sum of electronic and thermal Energies -973.937165 Eh
Sum of electronic and thermal Enthalpies -973.936220 Eh
Sum of electronic and thermal Free Energies -974.006612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1189 -6.8324 0.3223 6.9309

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2539 -134.8668 -121.4430 4.2661 4.0688 4.1459

Report data Creative Commons License
This HTML file Creative Commons License