GENERAL INFO

Title: 000223017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15NO4
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: -896.950806471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6700 0.2272 0.2903 2.6953

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8338 -114.5541 -112.9002 3.7659 -2.1076 0.7575

JOB |

Energies

Energy Value Units
SCF Done: -896.950810665 Eh
Zero-point correction 0.261970 Eh
Thermal correction to Energy 0.280944 Eh
Thermal correction to Enthalpy 0.281889 Eh
Thermal correction to Gibbs Free Energy 0.213599 Eh
Sum of electronic and zero-point Energies -896.688841 Eh
Sum of electronic and thermal Energies -896.669866 Eh
Sum of electronic and thermal Enthalpies -896.668922 Eh
Sum of electronic and thermal Free Energies -896.737212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6551 0.2614 0.3813 2.6951

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6198 -114.2046 -112.5570 6.2288 -0.0080 -0.0102

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