GENERAL INFO

Title: 000176489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -808.182563129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2223 1.9062 -0.7045 6.5457

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8359 -101.9331 -108.8244 -0.2706 8.4316 -1.4754

JOB |

Energies

Energy Value Units
SCF Done: -808.182566831 Eh
Zero-point correction 0.318484 Eh
Thermal correction to Energy 0.335248 Eh
Thermal correction to Enthalpy 0.336192 Eh
Thermal correction to Gibbs Free Energy 0.274519 Eh
Sum of electronic and zero-point Energies -807.864083 Eh
Sum of electronic and thermal Energies -807.847319 Eh
Sum of electronic and thermal Enthalpies -807.846375 Eh
Sum of electronic and thermal Free Energies -807.908048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2617 -1.7665 -0.7183 6.5456

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9903 -102.0697 -108.8121 -0.5577 -8.1967 1.2044

Report data Creative Commons License
This HTML file Creative Commons License