GENERAL INFO

Title: 000235653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15NO4
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: -820.834671502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1650 2.2310 1.3722 3.3982

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0532 -108.9336 -104.2174 -15.4599 -11.1602 -6.8781

JOB |

Energies

Energy Value Units
SCF Done: -820.834716233 Eh
Zero-point correction 0.252250 Eh
Thermal correction to Energy 0.269475 Eh
Thermal correction to Enthalpy 0.270420 Eh
Thermal correction to Gibbs Free Energy 0.205194 Eh
Sum of electronic and zero-point Energies -820.582466 Eh
Sum of electronic and thermal Energies -820.565241 Eh
Sum of electronic and thermal Enthalpies -820.564297 Eh
Sum of electronic and thermal Free Energies -820.629522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2125 -2.5111 -0.5889 3.3982

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8416 -111.7908 -99.5400 18.0616 7.5078 -2.7272

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