GENERAL INFO

Title: 000134637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72370
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: -747.904779414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0104 -2.7048 -0.1153 2.8897

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3486 -101.1625 -102.4932 1.4699 1.8402 1.2621

JOB |

Energies

Energy Value Units
SCF Done: -747.904749186 Eh
Zero-point correction 0.283964 Eh
Thermal correction to Energy 0.298264 Eh
Thermal correction to Enthalpy 0.299208 Eh
Thermal correction to Gibbs Free Energy 0.240883 Eh
Sum of electronic and zero-point Energies -747.620786 Eh
Sum of electronic and thermal Energies -747.606485 Eh
Sum of electronic and thermal Enthalpies -747.605541 Eh
Sum of electronic and thermal Free Energies -747.663866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0686 2.6133 0.6149 2.8895

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7532 -100.4762 -103.0777 2.7614 -1.4486 -0.9198

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