GENERAL INFO

Title: 000039321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 N 1 O 3
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: -976.435395462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5778 3.5548 0.0179 3.8893

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0059 -111.0865 -129.3197 12.6396 -6.0516 11.3768

JOB |

Energies

Energy Value Units
SCF Done: -976.435404065 Eh
Zero-point correction 0.332294 Eh
Thermal correction to Energy 0.350960 Eh
Thermal correction to Enthalpy 0.351904 Eh
Thermal correction to Gibbs Free Energy 0.284888 Eh
Sum of electronic and zero-point Energies -976.103110 Eh
Sum of electronic and thermal Energies -976.084444 Eh
Sum of electronic and thermal Enthalpies -976.083500 Eh
Sum of electronic and thermal Free Energies -976.150516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6692 3.5107 -0.1072 3.8888

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3066 -108.5510 -129.7119 11.9365 -7.3848 9.0852

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