GENERAL INFO

Title: 000033373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 N 1 O 3
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: -824.200658889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2365 -3.2613 0.1376 7.0391

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6767 -96.7722 -111.7819 3.4771 -0.8410 -1.1801

JOB |

Energies

Energy Value Units
SCF Done: -824.200653411 Eh
Zero-point correction 0.302440 Eh
Thermal correction to Energy 0.322478 Eh
Thermal correction to Enthalpy 0.323422 Eh
Thermal correction to Gibbs Free Energy 0.251464 Eh
Sum of electronic and zero-point Energies -823.898214 Eh
Sum of electronic and thermal Energies -823.878175 Eh
Sum of electronic and thermal Enthalpies -823.877231 Eh
Sum of electronic and thermal Free Energies -823.949190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2481 -3.2415 -0.0165 7.0389

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6673 -97.0864 -111.9089 -4.1171 -0.1253 0.0519

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