GENERAL INFO

Title: 000270651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22O4
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: -884.539905431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9487 0.1143 -3.2453 3.7871

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5160 -112.4145 -119.7996 -0.2403 1.9219 2.3909

JOB |

Energies

Energy Value Units
SCF Done: -884.539766628 Eh
Zero-point correction 0.345667 Eh
Thermal correction to Energy 0.364200 Eh
Thermal correction to Enthalpy 0.365144 Eh
Thermal correction to Gibbs Free Energy 0.301993 Eh
Sum of electronic and zero-point Energies -884.194100 Eh
Sum of electronic and thermal Energies -884.175567 Eh
Sum of electronic and thermal Enthalpies -884.174623 Eh
Sum of electronic and thermal Free Energies -884.237774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9604 0.0353 -3.2399 3.7870

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7058 -112.3129 -119.9115 -0.1550 -1.6422 -2.1564

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