GENERAL INFO

Title: 000211827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125668
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: -821.776924853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5780 -4.1433 -1.4676 4.6702

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3346 -115.3987 -104.4819 -2.2635 -3.5398 -4.6297

JOB |

Energies

Energy Value Units
SCF Done: -821.776941619 Eh
Zero-point correction 0.258884 Eh
Thermal correction to Energy 0.276654 Eh
Thermal correction to Enthalpy 0.277598 Eh
Thermal correction to Gibbs Free Energy 0.209586 Eh
Sum of electronic and zero-point Energies -821.518058 Eh
Sum of electronic and thermal Energies -821.500287 Eh
Sum of electronic and thermal Enthalpies -821.499343 Eh
Sum of electronic and thermal Free Energies -821.567356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9436 -4.2468 0.0214 4.6705

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6713 -116.1643 -102.7226 5.0976 -2.5174 -0.5569

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