GENERAL INFO

Title: 000245431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15NO4
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: -744.825715334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6406 -3.2321 -2.1011 3.9079

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2167 -93.3309 -91.8169 -8.0031 8.5143 5.3603

JOB |

Energies

Energy Value Units
SCF Done: -744.825695445 Eh
Zero-point correction 0.242508 Eh
Thermal correction to Energy 0.258455 Eh
Thermal correction to Enthalpy 0.259399 Eh
Thermal correction to Gibbs Free Energy 0.196486 Eh
Sum of electronic and zero-point Energies -744.583187 Eh
Sum of electronic and thermal Energies -744.567241 Eh
Sum of electronic and thermal Enthalpies -744.566297 Eh
Sum of electronic and thermal Free Energies -744.629210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8126 3.0456 2.3115 3.9089

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7616 -93.8359 -88.5063 10.2939 -8.3793 2.6792

Report data Creative Commons License
This HTML file Creative Commons License