GENERAL INFO

Title: 000096931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 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: -823.036664141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5817 -3.5939 0.6584 3.9814

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8906 -105.6839 -108.1246 6.1495 -2.1401 -3.4506

JOB |

Energies

Energy Value Units
SCF Done: -823.036666561 Eh
Zero-point correction 0.282620 Eh
Thermal correction to Energy 0.299893 Eh
Thermal correction to Enthalpy 0.300837 Eh
Thermal correction to Gibbs Free Energy 0.234989 Eh
Sum of electronic and zero-point Energies -822.754046 Eh
Sum of electronic and thermal Energies -822.736773 Eh
Sum of electronic and thermal Enthalpies -822.735829 Eh
Sum of electronic and thermal Free Energies -822.801677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5661 -3.6433 -0.3532 3.9814

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3411 -105.7858 -108.6738 -5.7575 -1.6986 3.1220

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