GENERAL INFO

Title: 000026936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 N 2 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: -1030.55268359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9839 2.6570 0.2852 3.3281

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2191 -136.2542 -127.7942 14.0763 9.0736 0.8611

JOB |

Energies

Energy Value Units
SCF Done: -1030.55274984 Eh
Zero-point correction 0.321838 Eh
Thermal correction to Energy 0.342791 Eh
Thermal correction to Enthalpy 0.343735 Eh
Thermal correction to Gibbs Free Energy 0.271445 Eh
Sum of electronic and zero-point Energies -1030.230912 Eh
Sum of electronic and thermal Energies -1030.209959 Eh
Sum of electronic and thermal Enthalpies -1030.209015 Eh
Sum of electronic and thermal Free Energies -1030.281305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4872 2.2030 -0.2007 3.3286

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1614 -141.5022 -128.2094 -12.1767 8.9486 1.0885

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