GENERAL INFO

Title: 000097960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62270
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: -389.147943412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3257 0.9993 0.9648 1.9201

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7898 -55.1081 -56.8863 4.1908 3.3628 1.1871

JOB |

Energies

Energy Value Units
SCF Done: -389.147939500 Eh
Zero-point correction 0.225436 Eh
Thermal correction to Energy 0.235475 Eh
Thermal correction to Enthalpy 0.236420 Eh
Thermal correction to Gibbs Free Energy 0.191245 Eh
Sum of electronic and zero-point Energies -388.922503 Eh
Sum of electronic and thermal Energies -388.912464 Eh
Sum of electronic and thermal Enthalpies -388.911520 Eh
Sum of electronic and thermal Free Energies -388.956695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3205 0.9968 0.9744 1.9201

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7981 -55.1747 -56.9055 4.2373 3.4331 1.1525

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