GENERAL INFO

Title: 000225253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134769
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: -897.982451243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1593 0.1349 3.7251 3.9037

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6972 -107.8147 -123.0592 -4.8705 9.9620 -6.1279

JOB |

Energies

Energy Value Units
SCF Done: -897.982465602 Eh
Zero-point correction 0.274255 Eh
Thermal correction to Energy 0.291234 Eh
Thermal correction to Enthalpy 0.292178 Eh
Thermal correction to Gibbs Free Energy 0.228347 Eh
Sum of electronic and zero-point Energies -897.708210 Eh
Sum of electronic and thermal Energies -897.691232 Eh
Sum of electronic and thermal Enthalpies -897.690288 Eh
Sum of electronic and thermal Free Energies -897.754118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1878 -1.2759 -3.4925 3.9034

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7185 -105.6654 -125.0920 8.1928 7.5113 -0.6996

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