GENERAL INFO

Title: 000282840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177650
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: -821.863928231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0542 2.2702 -0.7389 2.6098

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7130 -100.5185 -110.1169 3.6663 6.4016 -3.6224

JOB |

Energies

Energy Value Units
SCF Done: -821.863961619 Eh
Zero-point correction 0.261244 Eh
Thermal correction to Energy 0.278189 Eh
Thermal correction to Enthalpy 0.279134 Eh
Thermal correction to Gibbs Free Energy 0.215748 Eh
Sum of electronic and zero-point Energies -821.602717 Eh
Sum of electronic and thermal Energies -821.585772 Eh
Sum of electronic and thermal Enthalpies -821.584828 Eh
Sum of electronic and thermal Free Energies -821.648213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0672 2.2018 -0.9090 2.6102

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3638 -101.7627 -110.2138 4.1477 4.0333 -4.3483

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