GENERAL INFO

Title: 000141011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73690
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: -389.096732045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3802 -1.5198 -0.1972 1.5790

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0381 -58.2857 -56.1978 1.7013 0.7123 1.0847

JOB |

Energies

Energy Value Units
SCF Done: -389.096745689 Eh
Zero-point correction 0.221798 Eh
Thermal correction to Energy 0.233876 Eh
Thermal correction to Enthalpy 0.234821 Eh
Thermal correction to Gibbs Free Energy 0.182265 Eh
Sum of electronic and zero-point Energies -388.874948 Eh
Sum of electronic and thermal Energies -388.862869 Eh
Sum of electronic and thermal Enthalpies -388.861925 Eh
Sum of electronic and thermal Free Energies -388.914481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3811 1.5222 -0.1741 1.5789

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1206 -57.7126 -56.8279 -2.0159 -0.2530 1.4152

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