GENERAL INFO

Title: 000086198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53747
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: -747.787633927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1248 -1.5369 -0.5031 1.6219

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3345 -97.0647 -97.2863 1.6503 3.5982 0.1181

JOB |

Energies

Energy Value Units
SCF Done: -747.787595304 Eh
Zero-point correction 0.277174 Eh
Thermal correction to Energy 0.293617 Eh
Thermal correction to Enthalpy 0.294561 Eh
Thermal correction to Gibbs Free Energy 0.232605 Eh
Sum of electronic and zero-point Energies -747.510422 Eh
Sum of electronic and thermal Energies -747.493978 Eh
Sum of electronic and thermal Enthalpies -747.493034 Eh
Sum of electronic and thermal Free Energies -747.554990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0514 -1.5565 0.4540 1.6222

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8846 -96.8367 -97.2101 -2.3929 3.5513 -0.4899

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