GENERAL INFO

Title: 000134986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 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: -924.703514273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7212 1.3896 0.7539 5.9356

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4718 -119.9492 -127.1722 -6.6575 8.7590 0.2084

JOB |

Energies

Energy Value Units
SCF Done: -924.703529926 Eh
Zero-point correction 0.383022 Eh
Thermal correction to Energy 0.401626 Eh
Thermal correction to Enthalpy 0.402570 Eh
Thermal correction to Gibbs Free Energy 0.337843 Eh
Sum of electronic and zero-point Energies -924.320508 Eh
Sum of electronic and thermal Energies -924.301904 Eh
Sum of electronic and thermal Enthalpies -924.300960 Eh
Sum of electronic and thermal Free Energies -924.365687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7025 1.4427 0.7956 5.9357

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9939 -119.8529 -127.3289 -6.0799 9.1671 0.1419

Report data Creative Commons License
This HTML file Creative Commons License