GENERAL INFO

Title: 000138029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 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: -389.112557924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5477 -1.4003 -0.8897 1.7471

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4239 -59.3205 -57.4587 1.7082 -0.0881 -2.5798

JOB |

Energies

Energy Value Units
SCF Done: -389.112525537 Eh
Zero-point correction 0.220442 Eh
Thermal correction to Energy 0.232117 Eh
Thermal correction to Enthalpy 0.233061 Eh
Thermal correction to Gibbs Free Energy 0.184773 Eh
Sum of electronic and zero-point Energies -388.892084 Eh
Sum of electronic and thermal Energies -388.880409 Eh
Sum of electronic and thermal Enthalpies -388.879464 Eh
Sum of electronic and thermal Free Energies -388.927753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5844 -1.4539 0.7731 1.7473

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5498 -59.6680 -57.0648 -1.8639 -0.1415 2.3765

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