GENERAL INFO

Title: 000064389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 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: -884.360453006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9445 1.7181 -0.1486 1.9662

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1610 -113.5457 -117.6748 4.1625 16.2386 6.1530

JOB |

Energies

Energy Value Units
SCF Done: -884.360388970 Eh
Zero-point correction 0.334239 Eh
Thermal correction to Energy 0.350685 Eh
Thermal correction to Enthalpy 0.351629 Eh
Thermal correction to Gibbs Free Energy 0.290623 Eh
Sum of electronic and zero-point Energies -884.026150 Eh
Sum of electronic and thermal Energies -884.009704 Eh
Sum of electronic and thermal Enthalpies -884.008760 Eh
Sum of electronic and thermal Free Energies -884.069766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9538 -1.7028 0.2367 1.9660

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7472 -113.0031 -118.4891 -5.1272 -16.0732 5.7885

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