GENERAL INFO

Title: 000144149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77428
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: -389.101644591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7358 1.0980 -1.4126 1.9345

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9332 -57.5581 -59.5638 -1.3933 3.5744 0.3863

JOB |

Energies

Energy Value Units
SCF Done: -389.101673107 Eh
Zero-point correction 0.220541 Eh
Thermal correction to Energy 0.232637 Eh
Thermal correction to Enthalpy 0.233582 Eh
Thermal correction to Gibbs Free Energy 0.183519 Eh
Sum of electronic and zero-point Energies -388.881132 Eh
Sum of electronic and thermal Energies -388.869036 Eh
Sum of electronic and thermal Enthalpies -388.868092 Eh
Sum of electronic and thermal Free Energies -388.918154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7454 1.4691 1.0144 1.9346

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7271 -57.7912 -59.5702 2.5544 2.7494 -1.0186

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