GENERAL INFO

Title: 000057493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 N 1 O 4
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: -897.042690059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0209 1.5663 1.2889 2.2709

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5252 -101.1961 -113.7796 -0.5488 -9.9174 -0.3225

JOB |

Energies

Energy Value Units
SCF Done: -897.042721293 Eh
Zero-point correction 0.263936 Eh
Thermal correction to Energy 0.282410 Eh
Thermal correction to Enthalpy 0.283354 Eh
Thermal correction to Gibbs Free Energy 0.214676 Eh
Sum of electronic and zero-point Energies -896.778785 Eh
Sum of electronic and thermal Energies -896.760311 Eh
Sum of electronic and thermal Enthalpies -896.759367 Eh
Sum of electronic and thermal Free Energies -896.828045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4015 1.1862 -1.3363 2.2710

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6595 -101.6683 -113.9733 2.9746 -9.5020 2.3669

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