GENERAL INFO

Title: 000140875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73791
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: -390.333386834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0909 0.2406 -1.3842 1.7788

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9418 -56.2334 -60.4043 -2.8812 1.3741 -2.1213

JOB |

Energies

Energy Value Units
SCF Done: -390.333390807 Eh
Zero-point correction 0.244329 Eh
Thermal correction to Energy 0.256636 Eh
Thermal correction to Enthalpy 0.257580 Eh
Thermal correction to Gibbs Free Energy 0.207223 Eh
Sum of electronic and zero-point Energies -390.089062 Eh
Sum of electronic and thermal Energies -390.076755 Eh
Sum of electronic and thermal Enthalpies -390.075811 Eh
Sum of electronic and thermal Free Energies -390.126168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0943 -0.3446 -1.3591 1.7786

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1480 -55.8070 -60.6412 -2.8662 -1.1363 1.9620

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