GENERAL INFO

Title: 000228301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18O2
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: -541.619868940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1453 -1.0647 1.4852 2.1566

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7743 -75.5400 -76.6417 -2.9298 6.0127 3.2791

JOB |

Energies

Energy Value Units
SCF Done: -541.619818675 Eh
Zero-point correction 0.262899 Eh
Thermal correction to Energy 0.276489 Eh
Thermal correction to Enthalpy 0.277433 Eh
Thermal correction to Gibbs Free Energy 0.221409 Eh
Sum of electronic and zero-point Energies -541.356919 Eh
Sum of electronic and thermal Energies -541.343329 Eh
Sum of electronic and thermal Enthalpies -541.342385 Eh
Sum of electronic and thermal Free Energies -541.398409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1321 1.1406 -1.4383 2.1567

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8094 -75.9174 -76.2334 3.0003 -5.9230 3.4344

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