GENERAL INFO

Title: 000246226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151830
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: -897.903250270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9206 0.0004 -1.9311 2.7236

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1281 -123.3732 -117.5759 -0.0039 -3.8741 0.0060

JOB |

Energies

Energy Value Units
SCF Done: -897.903250404 Eh
Zero-point correction 0.274335 Eh
Thermal correction to Energy 0.289749 Eh
Thermal correction to Enthalpy 0.290694 Eh
Thermal correction to Gibbs Free Energy 0.229444 Eh
Sum of electronic and zero-point Energies -897.628915 Eh
Sum of electronic and thermal Energies -897.613501 Eh
Sum of electronic and thermal Enthalpies -897.612557 Eh
Sum of electronic and thermal Free Energies -897.673806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9192 -0.0008 1.9325 2.7236

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2349 -123.3732 -117.6086 0.0030 3.9230 0.0047

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