GENERAL INFO

Title: 000231013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140418
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: -824.238013178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4950 -4.7533 1.2406 6.0289

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5671 -99.8294 -117.0621 4.4969 11.3814 -1.1328

JOB |

Energies

Energy Value Units
SCF Done: -824.237985069 Eh
Zero-point correction 0.303734 Eh
Thermal correction to Energy 0.323122 Eh
Thermal correction to Enthalpy 0.324066 Eh
Thermal correction to Gibbs Free Energy 0.254962 Eh
Sum of electronic and zero-point Energies -823.934252 Eh
Sum of electronic and thermal Energies -823.914863 Eh
Sum of electronic and thermal Enthalpies -823.913919 Eh
Sum of electronic and thermal Free Energies -823.983023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5452 4.6169 -1.5697 6.0290

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5904 -100.9765 -116.6216 -5.6769 -10.8695 -2.3768

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