GENERAL INFO

Title: 000023294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 O 1
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: -390.332964955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0005 1.3928 1.3928

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7414 -59.1746 -58.5853 1.7773 -0.0010 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -390.332966492 Eh
Zero-point correction 0.244256 Eh
Thermal correction to Energy 0.256700 Eh
Thermal correction to Enthalpy 0.257644 Eh
Thermal correction to Gibbs Free Energy 0.206046 Eh
Sum of electronic and zero-point Energies -390.088711 Eh
Sum of electronic and thermal Energies -390.076267 Eh
Sum of electronic and thermal Enthalpies -390.075322 Eh
Sum of electronic and thermal Free Energies -390.126920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 0.0000 1.3928 1.3928

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7522 -59.1638 -58.6019 1.7846 -0.0001 0.0002

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