GENERAL INFO

Title: 000125733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65831
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: -808.188418348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6945 0.4464 -3.0848 3.5478

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1287 -99.5483 -109.8542 -11.3726 19.1706 0.8733

JOB |

Energies

Energy Value Units
SCF Done: -808.188419624 Eh
Zero-point correction 0.318694 Eh
Thermal correction to Energy 0.335724 Eh
Thermal correction to Enthalpy 0.336668 Eh
Thermal correction to Gibbs Free Energy 0.275110 Eh
Sum of electronic and zero-point Energies -807.869725 Eh
Sum of electronic and thermal Energies -807.852696 Eh
Sum of electronic and thermal Enthalpies -807.851751 Eh
Sum of electronic and thermal Free Energies -807.913309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6687 0.4105 -3.1038 3.5477

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9262 -99.7913 -109.9469 -11.3885 19.7501 0.9574

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