GENERAL INFO

Title: 000094740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61559
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: -390.333523265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2864 -0.9836 0.8732 1.8398

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4588 -60.8712 -59.8215 1.2414 1.2299 1.3074

JOB |

Energies

Energy Value Units
SCF Done: -390.333525843 Eh
Zero-point correction 0.243343 Eh
Thermal correction to Energy 0.255509 Eh
Thermal correction to Enthalpy 0.256454 Eh
Thermal correction to Gibbs Free Energy 0.207347 Eh
Sum of electronic and zero-point Energies -390.090183 Eh
Sum of electronic and thermal Energies -390.078017 Eh
Sum of electronic and thermal Enthalpies -390.077072 Eh
Sum of electronic and thermal Free Energies -390.126179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3129 0.9160 -0.9065 1.8397

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5472 -60.7671 -59.9099 -1.1945 -1.2719 1.4019

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