GENERAL INFO

Title: 000245846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17NO3
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: -899.180892192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2552 0.2918 0.9525 1.0283

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5838 -115.4825 -108.4752 -2.2722 6.4395 1.5009

JOB |

Energies

Energy Value Units
SCF Done: -899.180905123 Eh
Zero-point correction 0.296301 Eh
Thermal correction to Energy 0.314674 Eh
Thermal correction to Enthalpy 0.315618 Eh
Thermal correction to Gibbs Free Energy 0.246566 Eh
Sum of electronic and zero-point Energies -898.884604 Eh
Sum of electronic and thermal Energies -898.866231 Eh
Sum of electronic and thermal Enthalpies -898.865287 Eh
Sum of electronic and thermal Free Energies -898.934339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1742 0.4379 -0.9140 1.0284

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4296 -113.8334 -108.3143 3.0891 6.9350 -0.1161

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