GENERAL INFO

Title: 000296881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189421
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: -976.510341632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4906 0.6306 2.5697 2.6910

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2609 -129.0327 -122.6096 -5.9249 1.7537 -6.5180

JOB |

Energies

Energy Value Units
SCF Done: -976.510318353 Eh
Zero-point correction 0.330573 Eh
Thermal correction to Energy 0.350918 Eh
Thermal correction to Enthalpy 0.351862 Eh
Thermal correction to Gibbs Free Energy 0.278115 Eh
Sum of electronic and zero-point Energies -976.179745 Eh
Sum of electronic and thermal Energies -976.159400 Eh
Sum of electronic and thermal Enthalpies -976.158456 Eh
Sum of electronic and thermal Free Energies -976.232203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6175 1.4060 2.2097 2.6909

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7871 -119.5771 -133.0180 -5.7927 2.9890 2.5296

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