GENERAL INFO

Title: 000087716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55708
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 N 1 O 3
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: -821.869258141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3097 -0.8113 0.5606 1.6394

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7329 -91.8161 -113.6945 2.7310 0.1991 -2.3826

JOB |

Energies

Energy Value Units
SCF Done: -821.869236263 Eh
Zero-point correction 0.259735 Eh
Thermal correction to Energy 0.276512 Eh
Thermal correction to Enthalpy 0.277456 Eh
Thermal correction to Gibbs Free Energy 0.214842 Eh
Sum of electronic and zero-point Energies -821.609501 Eh
Sum of electronic and thermal Energies -821.592724 Eh
Sum of electronic and thermal Enthalpies -821.591780 Eh
Sum of electronic and thermal Free Energies -821.654394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2202 1.0022 0.4402 1.6392

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8248 -91.7875 -113.9946 0.9233 -0.8661 -0.9638

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