GENERAL INFO

Title: 000295107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185728
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: -898.021105404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1189 1.7337 -3.0333 4.0861

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6570 -112.7299 -115.6163 3.0228 2.5250 -7.0977

JOB |

Energies

Energy Value Units
SCF Done: -898.021114227 Eh
Zero-point correction 0.273055 Eh
Thermal correction to Energy 0.291186 Eh
Thermal correction to Enthalpy 0.292130 Eh
Thermal correction to Gibbs Free Energy 0.225522 Eh
Sum of electronic and zero-point Energies -897.748059 Eh
Sum of electronic and thermal Energies -897.729928 Eh
Sum of electronic and thermal Enthalpies -897.728984 Eh
Sum of electronic and thermal Free Energies -897.795592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1613 3.3997 0.6812 4.0857

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9631 -107.6702 -121.6555 -0.1508 2.1509 -2.7579

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