GENERAL INFO

Title: 000255048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20O3
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: -808.156867572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4698 -3.4048 0.0240 3.7086

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6296 -109.0309 -109.2261 2.8082 4.3925 -3.9811

JOB |

Energies

Energy Value Units
SCF Done: -808.156855571 Eh
Zero-point correction 0.313515 Eh
Thermal correction to Energy 0.332274 Eh
Thermal correction to Enthalpy 0.333218 Eh
Thermal correction to Gibbs Free Energy 0.268490 Eh
Sum of electronic and zero-point Energies -807.843341 Eh
Sum of electronic and thermal Energies -807.824582 Eh
Sum of electronic and thermal Enthalpies -807.823637 Eh
Sum of electronic and thermal Free Energies -807.888366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5441 3.3684 0.1546 3.7086

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5952 -108.5119 -109.8048 -2.8236 -4.3987 -4.1511

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