GENERAL INFO

Title: 000213579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19NO3
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: -824.242542056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7949 -3.2748 1.3435 4.5100

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8311 -108.5702 -109.0942 -4.2259 -4.9249 6.7088

JOB |

Energies

Energy Value Units
SCF Done: -824.242523381 Eh
Zero-point correction 0.303469 Eh
Thermal correction to Energy 0.322832 Eh
Thermal correction to Enthalpy 0.323777 Eh
Thermal correction to Gibbs Free Energy 0.253620 Eh
Sum of electronic and zero-point Energies -823.939054 Eh
Sum of electronic and thermal Energies -823.919691 Eh
Sum of electronic and thermal Enthalpies -823.918747 Eh
Sum of electronic and thermal Free Energies -823.988903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1424 3.0457 1.0905 4.5100

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8078 -109.9138 -107.4304 -2.4916 5.2002 -5.4095

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