GENERAL INFO

Title: 000140515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 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: -899.076027255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5942 -2.3584 1.4521 2.8326

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4600 -97.4015 -114.1995 -5.9043 -8.8355 -3.9292

JOB |

Energies

Energy Value Units
SCF Done: -899.076035398 Eh
Zero-point correction 0.292359 Eh
Thermal correction to Energy 0.311169 Eh
Thermal correction to Enthalpy 0.312113 Eh
Thermal correction to Gibbs Free Energy 0.244344 Eh
Sum of electronic and zero-point Energies -898.783676 Eh
Sum of electronic and thermal Energies -898.764867 Eh
Sum of electronic and thermal Enthalpies -898.763923 Eh
Sum of electronic and thermal Free Energies -898.831691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6565 -2.3628 -1.4175 2.8326

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5372 -97.1924 -114.5590 5.7327 -8.7834 3.5481

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