GENERAL INFO

Title: 000255633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156368
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: -898.007509455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3962 -3.5744 -0.7830 3.9165

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1568 -115.2871 -117.2838 2.0560 -0.4121 0.8667

JOB |

Energies

Energy Value Units
SCF Done: -898.007503008 Eh
Zero-point correction 0.274431 Eh
Thermal correction to Energy 0.292207 Eh
Thermal correction to Enthalpy 0.293151 Eh
Thermal correction to Gibbs Free Energy 0.227234 Eh
Sum of electronic and zero-point Energies -897.733072 Eh
Sum of electronic and thermal Energies -897.715296 Eh
Sum of electronic and thermal Enthalpies -897.714352 Eh
Sum of electronic and thermal Free Energies -897.780269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4198 -3.5863 0.6791 3.9165

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8133 -114.7098 -117.2982 -1.0807 -0.5228 -0.9641

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