GENERAL INFO

Title: 000037892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25238
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: -747.898292988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1007 -3.6525 -0.3171 3.6676

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3558 -106.6804 -101.3444 0.4639 0.8390 -1.1345

JOB |

Energies

Energy Value Units
SCF Done: -747.898271176 Eh
Zero-point correction 0.277574 Eh
Thermal correction to Energy 0.294742 Eh
Thermal correction to Enthalpy 0.295686 Eh
Thermal correction to Gibbs Free Energy 0.232120 Eh
Sum of electronic and zero-point Energies -747.620697 Eh
Sum of electronic and thermal Energies -747.603529 Eh
Sum of electronic and thermal Enthalpies -747.602585 Eh
Sum of electronic and thermal Free Energies -747.666151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1429 3.6206 0.5661 3.6674

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3670 -106.3213 -101.5444 -0.2017 -1.3182 -1.6673

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