GENERAL INFO

Title: 000003648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -938.395624405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3243 -0.8798 -0.3540 5.4081

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4837 -122.1437 -118.0304 -0.4898 -3.8185 -3.0287

JOB |

Energies

Energy Value Units
SCF Done: -938.395632779 Eh
Zero-point correction 0.327948 Eh
Thermal correction to Energy 0.344772 Eh
Thermal correction to Enthalpy 0.345716 Eh
Thermal correction to Gibbs Free Energy 0.285239 Eh
Sum of electronic and zero-point Energies -938.067685 Eh
Sum of electronic and thermal Energies -938.050861 Eh
Sum of electronic and thermal Enthalpies -938.049917 Eh
Sum of electronic and thermal Free Energies -938.110394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3084 0.9936 -0.2889 5.4083

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0565 -122.2304 -118.0149 -0.1819 4.0579 2.8844

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