GENERAL INFO

Title: 000282845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177647
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: -821.900074235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7635 -7.8009 0.1896 8.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0633 -115.4830 -107.6171 5.8027 -0.4256 0.5319

JOB |

Energies

Energy Value Units
SCF Done: -821.900086269 Eh
Zero-point correction 0.261830 Eh
Thermal correction to Energy 0.278985 Eh
Thermal correction to Enthalpy 0.279930 Eh
Thermal correction to Gibbs Free Energy 0.215509 Eh
Sum of electronic and zero-point Energies -821.638256 Eh
Sum of electronic and thermal Energies -821.621101 Eh
Sum of electronic and thermal Enthalpies -821.620157 Eh
Sum of electronic and thermal Free Energies -821.684577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9598 -7.7554 -0.1137 8.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0366 -116.4182 -107.5821 4.4374 -0.3351 0.2366

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