GENERAL INFO

Title: 000285111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178291
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: -897.998373116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5059 1.9723 0.9099 4.1242

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0211 -112.9892 -116.0194 7.5580 9.5297 3.7113

JOB |

Energies

Energy Value Units
SCF Done: -897.998355639 Eh
Zero-point correction 0.274036 Eh
Thermal correction to Energy 0.291815 Eh
Thermal correction to Enthalpy 0.292759 Eh
Thermal correction to Gibbs Free Energy 0.223979 Eh
Sum of electronic and zero-point Energies -897.724319 Eh
Sum of electronic and thermal Energies -897.706541 Eh
Sum of electronic and thermal Enthalpies -897.705597 Eh
Sum of electronic and thermal Free Energies -897.774377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5252 2.1224 0.2840 4.1246

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2315 -110.2916 -119.1890 10.9391 4.1535 0.1845

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