GENERAL INFO

Title: 000101371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -922.368929800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7356 -1.2883 1.6964 2.7477

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8971 -109.7846 -122.1724 3.6967 -9.8069 8.3150

JOB |

Energies

Energy Value Units
SCF Done: -922.368832029 Eh
Zero-point correction 0.332370 Eh
Thermal correction to Energy 0.353110 Eh
Thermal correction to Enthalpy 0.354054 Eh
Thermal correction to Gibbs Free Energy 0.283006 Eh
Sum of electronic and zero-point Energies -922.036462 Eh
Sum of electronic and thermal Energies -922.015722 Eh
Sum of electronic and thermal Enthalpies -922.014778 Eh
Sum of electronic and thermal Free Energies -922.085826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5423 -1.4022 1.7894 2.7471

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3155 -109.9442 -123.3333 5.0437 -9.3682 8.9251

Report data Creative Commons License
This HTML file Creative Commons License