GENERAL INFO

Title: 000233004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15NO3
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: -897.999341049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6303 0.0017 -1.7519 1.8618

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9590 -100.6479 -123.3770 0.0108 1.7876 0.0147

JOB |

Energies

Energy Value Units
SCF Done: -897.999337047 Eh
Zero-point correction 0.274885 Eh
Thermal correction to Energy 0.291426 Eh
Thermal correction to Enthalpy 0.292370 Eh
Thermal correction to Gibbs Free Energy 0.228854 Eh
Sum of electronic and zero-point Energies -897.724452 Eh
Sum of electronic and thermal Energies -897.707911 Eh
Sum of electronic and thermal Enthalpies -897.706967 Eh
Sum of electronic and thermal Free Energies -897.770484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6443 -0.0020 -1.7468 1.8619

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1398 -100.6483 -123.4542 0.0155 -1.3327 -0.0054

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