GENERAL INFO

Title: 000297371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187149
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: -896.949793167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5131 -4.1254 0.6328 6.1471

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6184 -111.7075 -112.4903 -7.2740 0.7781 -0.2614

JOB |

Energies

Energy Value Units
SCF Done: -896.949803627 Eh
Zero-point correction 0.261777 Eh
Thermal correction to Energy 0.281633 Eh
Thermal correction to Enthalpy 0.282577 Eh
Thermal correction to Gibbs Free Energy 0.211286 Eh
Sum of electronic and zero-point Energies -896.688027 Eh
Sum of electronic and thermal Energies -896.668171 Eh
Sum of electronic and thermal Enthalpies -896.667227 Eh
Sum of electronic and thermal Free Energies -896.738518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9524 3.6400 0.0872 6.1468

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5306 -112.8577 -112.5551 -2.6051 -0.0764 0.0816

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