GENERAL INFO

Title: 000257823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19NO3
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: -976.404898192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2142 2.6848 -0.6332 4.2356

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.2979 -120.8584 -132.3525 -20.8456 -10.8636 -1.1669

JOB |

Energies

Energy Value Units
SCF Done: -976.404908027 Eh
Zero-point correction 0.327824 Eh
Thermal correction to Energy 0.348800 Eh
Thermal correction to Enthalpy 0.349744 Eh
Thermal correction to Gibbs Free Energy 0.272324 Eh
Sum of electronic and zero-point Energies -976.077084 Eh
Sum of electronic and thermal Energies -976.056108 Eh
Sum of electronic and thermal Enthalpies -976.055164 Eh
Sum of electronic and thermal Free Energies -976.132584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2411 2.6390 0.6867 4.2356

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.0620 -121.2604 -132.1524 22.0304 -9.6993 1.4397

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