GENERAL INFO

Title: 000110469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 N 1 O 2
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: -747.876315511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1640 0.5742 -1.3170 1.8491

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2690 -89.3332 -102.0412 -1.3773 0.9003 -0.3780

JOB |

Energies

Energy Value Units
SCF Done: -747.876315852 Eh
Zero-point correction 0.275744 Eh
Thermal correction to Energy 0.293928 Eh
Thermal correction to Enthalpy 0.294872 Eh
Thermal correction to Gibbs Free Energy 0.226478 Eh
Sum of electronic and zero-point Energies -747.600572 Eh
Sum of electronic and thermal Energies -747.582388 Eh
Sum of electronic and thermal Enthalpies -747.581444 Eh
Sum of electronic and thermal Free Energies -747.649838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1473 0.6807 1.2805 1.8492

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6622 -89.4832 -102.4019 1.6329 0.9854 -0.8414

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