GENERAL INFO

Title: 000156878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95328
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: -899.176662754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7834 -0.0532 1.8942 3.3672

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4558 -123.8113 -116.7252 -2.3846 9.6983 5.5345

JOB |

Energies

Energy Value Units
SCF Done: -899.176668640 Eh
Zero-point correction 0.295063 Eh
Thermal correction to Energy 0.313763 Eh
Thermal correction to Enthalpy 0.314707 Eh
Thermal correction to Gibbs Free Energy 0.247503 Eh
Sum of electronic and zero-point Energies -898.881605 Eh
Sum of electronic and thermal Energies -898.862906 Eh
Sum of electronic and thermal Enthalpies -898.861961 Eh
Sum of electronic and thermal Free Energies -898.929166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7680 -0.0124 1.9173 3.3672

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1759 -123.5951 -117.1826 -2.2144 9.5419 5.6482

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