GENERAL INFO

Title: 000212254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125493
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: -898.000676269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7099 -2.9689 -2.6972 4.8407

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9112 -111.7093 -109.2411 -7.7929 9.8030 -5.0256

JOB |

Energies

Energy Value Units
SCF Done: -898.000597428 Eh
Zero-point correction 0.273556 Eh
Thermal correction to Energy 0.290687 Eh
Thermal correction to Enthalpy 0.291631 Eh
Thermal correction to Gibbs Free Energy 0.225074 Eh
Sum of electronic and zero-point Energies -897.727041 Eh
Sum of electronic and thermal Energies -897.709910 Eh
Sum of electronic and thermal Enthalpies -897.708966 Eh
Sum of electronic and thermal Free Energies -897.775524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4934 -1.7563 -3.7592 4.8408

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5302 -114.9044 -115.8508 -13.5146 3.7381 -0.4133

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