GENERAL INFO

Title: 000098042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 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: -885.478454338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4424 2.9535 0.1472 2.9900

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0707 -114.3511 -119.0401 12.8573 -6.6370 0.1100

JOB |

Energies

Energy Value Units
SCF Done: -885.478442706 Eh
Zero-point correction 0.345435 Eh
Thermal correction to Energy 0.367544 Eh
Thermal correction to Enthalpy 0.368488 Eh
Thermal correction to Gibbs Free Energy 0.291436 Eh
Sum of electronic and zero-point Energies -885.133008 Eh
Sum of electronic and thermal Energies -885.110899 Eh
Sum of electronic and thermal Enthalpies -885.109955 Eh
Sum of electronic and thermal Free Energies -885.187007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3967 -2.9633 0.0552 2.9903

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6413 -113.8111 -118.8040 13.1506 7.3131 0.4965

Report data Creative Commons License
This HTML file Creative Commons License