GENERAL INFO

Title: 000258244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161148
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: -976.506580448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5181 3.3126 1.9642 4.1396

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0159 -133.0430 -126.1896 -4.6508 -6.5158 7.7414

JOB |

Energies

Energy Value Units
SCF Done: -976.506472713 Eh
Zero-point correction 0.328839 Eh
Thermal correction to Energy 0.348958 Eh
Thermal correction to Enthalpy 0.349902 Eh
Thermal correction to Gibbs Free Energy 0.276475 Eh
Sum of electronic and zero-point Energies -976.177634 Eh
Sum of electronic and thermal Energies -976.157515 Eh
Sum of electronic and thermal Enthalpies -976.156571 Eh
Sum of electronic and thermal Free Energies -976.229998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8111 2.1070 -2.1905 4.1401

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1076 -137.0026 -126.6378 -0.9966 -7.9534 -2.5703

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