GENERAL INFO

Title: 000242306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18N2O3
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: -954.428118053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1529 0.8641 2.9021 6.8576

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6659 -115.2417 -120.9182 -0.8979 5.2979 -8.0578

JOB |

Energies

Energy Value Units
SCF Done: -954.428206622 Eh
Zero-point correction 0.313685 Eh
Thermal correction to Energy 0.331961 Eh
Thermal correction to Enthalpy 0.332905 Eh
Thermal correction to Gibbs Free Energy 0.265570 Eh
Sum of electronic and zero-point Energies -954.114522 Eh
Sum of electronic and thermal Energies -954.096246 Eh
Sum of electronic and thermal Enthalpies -954.095301 Eh
Sum of electronic and thermal Free Energies -954.162637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2052 1.0880 2.7091 6.8576

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9856 -109.0932 -127.5525 -3.4804 -3.4293 2.6593

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