GENERAL INFO

Title: 000025611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17469
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: -389.144947450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0344 -2.5668 1.4008 2.9243

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1337 -60.8894 -57.4605 -2.3787 0.7273 2.4758

JOB |

Energies

Energy Value Units
SCF Done: -389.144935423 Eh
Zero-point correction 0.221840 Eh
Thermal correction to Energy 0.233946 Eh
Thermal correction to Enthalpy 0.234890 Eh
Thermal correction to Gibbs Free Energy 0.182183 Eh
Sum of electronic and zero-point Energies -388.923096 Eh
Sum of electronic and thermal Energies -388.910990 Eh
Sum of electronic and thermal Enthalpies -388.910045 Eh
Sum of electronic and thermal Free Energies -388.962752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0469 2.3863 1.6898 2.9243

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1112 -60.3730 -58.1062 -2.3130 -1.0233 -2.8608

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