GENERAL INFO

Title: 000085902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 O 2
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: -464.273730834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.4241 0.0000 0.4241

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4434 -63.7432 -56.4704 0.0003 -8.4693 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -464.273726413 Eh
Zero-point correction 0.230525 Eh
Thermal correction to Energy 0.241618 Eh
Thermal correction to Enthalpy 0.242562 Eh
Thermal correction to Gibbs Free Energy 0.194136 Eh
Sum of electronic and zero-point Energies -464.043201 Eh
Sum of electronic and thermal Energies -464.032108 Eh
Sum of electronic and thermal Enthalpies -464.031164 Eh
Sum of electronic and thermal Free Energies -464.079590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.4242 0.0000 0.4242

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0063 -63.7154 -56.9075 0.0001 -9.0080 0.0000

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