GENERAL INFO

Title: 000295110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185727
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: -898.019718777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6197 1.0611 -3.2053 4.2734

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9989 -112.5529 -114.7007 3.1125 2.0920 -6.8119

JOB |

Energies

Energy Value Units
SCF Done: -898.019713539 Eh
Zero-point correction 0.272898 Eh
Thermal correction to Energy 0.291194 Eh
Thermal correction to Enthalpy 0.292138 Eh
Thermal correction to Gibbs Free Energy 0.224026 Eh
Sum of electronic and zero-point Energies -897.746816 Eh
Sum of electronic and thermal Energies -897.728520 Eh
Sum of electronic and thermal Enthalpies -897.727575 Eh
Sum of electronic and thermal Free Energies -897.795687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7209 3.1537 0.9555 4.2734

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4627 -107.8642 -120.4134 -0.6128 2.1952 -3.6854

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