GENERAL INFO

Title: 000191752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 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: -975.252490977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6483 -0.2155 1.1238 1.3152

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1943 -123.8883 -128.5053 -0.7023 -1.1183 -0.6288

JOB |

Energies

Energy Value Units
SCF Done: -975.252516194 Eh
Zero-point correction 0.310937 Eh
Thermal correction to Energy 0.328692 Eh
Thermal correction to Enthalpy 0.329637 Eh
Thermal correction to Gibbs Free Energy 0.265894 Eh
Sum of electronic and zero-point Energies -974.941579 Eh
Sum of electronic and thermal Energies -974.923824 Eh
Sum of electronic and thermal Enthalpies -974.922880 Eh
Sum of electronic and thermal Free Energies -974.986622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6314 -0.2916 1.1164 1.3153

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4637 -123.6506 -128.4831 -2.1768 -1.2686 -0.4139

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