GENERAL INFO

Title: 000237725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144285
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: -824.192285375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9844 2.7949 -0.5159 3.4663

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8312 -103.0064 -115.4442 -4.7289 15.0700 0.9505

JOB |

Energies

Energy Value Units
SCF Done: -824.192313408 Eh
Zero-point correction 0.304128 Eh
Thermal correction to Energy 0.323041 Eh
Thermal correction to Enthalpy 0.323985 Eh
Thermal correction to Gibbs Free Energy 0.252160 Eh
Sum of electronic and zero-point Energies -823.888185 Eh
Sum of electronic and thermal Energies -823.869273 Eh
Sum of electronic and thermal Enthalpies -823.868329 Eh
Sum of electronic and thermal Free Energies -823.940154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8957 -2.7902 -0.7989 3.4665

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2766 -106.0173 -112.2610 11.7570 -11.1918 5.3453

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