GENERAL INFO

Title: 000128377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 N 2 O 1
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: -880.242975598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0259 2.8872 1.5086 3.8361

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1214 -129.9133 -110.1206 -8.6875 6.6501 0.3687

JOB |

Energies

Energy Value Units
SCF Done: -880.243002355 Eh
Zero-point correction 0.317150 Eh
Thermal correction to Energy 0.334591 Eh
Thermal correction to Enthalpy 0.335535 Eh
Thermal correction to Gibbs Free Energy 0.271340 Eh
Sum of electronic and zero-point Energies -879.925852 Eh
Sum of electronic and thermal Energies -879.908412 Eh
Sum of electronic and thermal Enthalpies -879.907467 Eh
Sum of electronic and thermal Free Energies -879.971663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1147 2.7658 -1.6107 3.8361

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6031 -128.7528 -109.6849 8.7561 5.8098 0.4067

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