GENERAL INFO

Title: 000219618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128745
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: -821.902791430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0537 0.1300 -1.3268 1.6993

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0997 -111.0560 -111.4001 3.1453 -3.4258 1.0175

JOB |

Energies

Energy Value Units
SCF Done: -821.902775689 Eh
Zero-point correction 0.265178 Eh
Thermal correction to Energy 0.280427 Eh
Thermal correction to Enthalpy 0.281371 Eh
Thermal correction to Gibbs Free Energy 0.222615 Eh
Sum of electronic and zero-point Energies -821.637598 Eh
Sum of electronic and thermal Energies -821.622349 Eh
Sum of electronic and thermal Enthalpies -821.621405 Eh
Sum of electronic and thermal Free Energies -821.680160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0219 -0.1703 -1.3468 1.6991

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6160 -110.6161 -111.9984 2.4832 -3.0130 0.8603

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