GENERAL INFO

Title: 000257099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15NO3
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: -821.831698628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4413 0.4711 0.1227 3.4756

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6542 -108.0817 -115.7574 -5.0981 -7.0093 -12.5424

JOB |

Energies

Energy Value Units
SCF Done: -821.831683823 Eh
Zero-point correction 0.256643 Eh
Thermal correction to Energy 0.275807 Eh
Thermal correction to Enthalpy 0.276751 Eh
Thermal correction to Gibbs Free Energy 0.206154 Eh
Sum of electronic and zero-point Energies -821.575040 Eh
Sum of electronic and thermal Energies -821.555877 Eh
Sum of electronic and thermal Enthalpies -821.554933 Eh
Sum of electronic and thermal Free Energies -821.625530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4406 -0.4916 0.0182 3.4756

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5759 -115.4838 -108.8284 -4.9873 5.6826 12.7169

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