GENERAL INFO

Title: 000190914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 O 2
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: -733.088094136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8223 -2.1031 0.2719 3.5302

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0461 -94.9714 -99.6655 2.1351 0.4301 -0.1098

JOB |

Energies

Energy Value Units
SCF Done: -733.087992784 Eh
Zero-point correction 0.311305 Eh
Thermal correction to Energy 0.328386 Eh
Thermal correction to Enthalpy 0.329330 Eh
Thermal correction to Gibbs Free Energy 0.267622 Eh
Sum of electronic and zero-point Energies -732.776687 Eh
Sum of electronic and thermal Energies -732.759607 Eh
Sum of electronic and thermal Enthalpies -732.758662 Eh
Sum of electronic and thermal Free Energies -732.820371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2969 -2.6682 -0.2623 3.5305

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8291 -95.4372 -99.6594 3.5087 0.4236 0.0053

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