GENERAL INFO

Title: 000034806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26949
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: -976.492669043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4963 -1.1114 0.3240 5.6169

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8980 -128.9589 -138.8148 10.9342 16.8024 -1.6749

JOB |

Energies

Energy Value Units
SCF Done: -976.492648764 Eh
Zero-point correction 0.328663 Eh
Thermal correction to Energy 0.349888 Eh
Thermal correction to Enthalpy 0.350832 Eh
Thermal correction to Gibbs Free Energy 0.275848 Eh
Sum of electronic and zero-point Energies -976.163986 Eh
Sum of electronic and thermal Energies -976.142761 Eh
Sum of electronic and thermal Enthalpies -976.141816 Eh
Sum of electronic and thermal Free Energies -976.216800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3904 -0.4862 1.5019 5.6168

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2935 -139.1197 -130.2721 17.8219 1.4025 -2.2200

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