GENERAL INFO

Title: 000233008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135710
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: -976.501111342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0178 0.1543 -1.7427 2.0240

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1932 -113.4873 -137.3097 0.0990 -1.3588 0.2989

JOB |

Energies

Energy Value Units
SCF Done: -976.501114864 Eh
Zero-point correction 0.330846 Eh
Thermal correction to Energy 0.350148 Eh
Thermal correction to Enthalpy 0.351092 Eh
Thermal correction to Gibbs Free Energy 0.281252 Eh
Sum of electronic and zero-point Energies -976.170269 Eh
Sum of electronic and thermal Energies -976.150967 Eh
Sum of electronic and thermal Enthalpies -976.150023 Eh
Sum of electronic and thermal Free Energies -976.219863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0262 0.1989 -1.7332 2.0240

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6823 -113.5124 -137.3018 0.1883 -1.8844 0.8230

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