GENERAL INFO

Title: 000251260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16O2
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: -464.252533552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1581 -1.0918 -0.8831 1.8202

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0707 -60.3467 -67.8697 1.3979 -2.3160 -0.1480

JOB |

Energies

Energy Value Units
SCF Done: -464.252572874 Eh
Zero-point correction 0.224274 Eh
Thermal correction to Energy 0.236287 Eh
Thermal correction to Enthalpy 0.237232 Eh
Thermal correction to Gibbs Free Energy 0.188037 Eh
Sum of electronic and zero-point Energies -464.028299 Eh
Sum of electronic and thermal Energies -464.016285 Eh
Sum of electronic and thermal Enthalpies -464.015341 Eh
Sum of electronic and thermal Free Energies -464.064536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1153 0.7335 1.2373 1.8201

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1107 -61.0837 -67.2836 -2.1280 1.9383 2.1114

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