GENERAL INFO

Title: 000242928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H18O2
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: -465.473882895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4136 1.1644 -1.8997 2.6387

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6037 -68.8414 -61.0667 -6.3211 4.0879 -0.9203

JOB |

Energies

Energy Value Units
SCF Done: -465.473843954 Eh
Zero-point correction 0.248603 Eh
Thermal correction to Energy 0.262246 Eh
Thermal correction to Enthalpy 0.263190 Eh
Thermal correction to Gibbs Free Energy 0.207736 Eh
Sum of electronic and zero-point Energies -465.225241 Eh
Sum of electronic and thermal Energies -465.211598 Eh
Sum of electronic and thermal Enthalpies -465.210654 Eh
Sum of electronic and thermal Free Energies -465.266108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4551 0.8693 2.0223 2.6387

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3393 -69.0428 -61.2669 5.5862 4.8670 -0.3756

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