GENERAL INFO

Title: 000069378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62781
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: -389.145968252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0718 2.6415 -0.7480 2.7463

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4432 -61.1546 -57.2686 -0.9135 0.5693 1.8975

JOB |

Energies

Energy Value Units
SCF Done: -389.145983540 Eh
Zero-point correction 0.221703 Eh
Thermal correction to Energy 0.233646 Eh
Thermal correction to Enthalpy 0.234590 Eh
Thermal correction to Gibbs Free Energy 0.183028 Eh
Sum of electronic and zero-point Energies -388.924281 Eh
Sum of electronic and thermal Energies -388.912337 Eh
Sum of electronic and thermal Enthalpies -388.911393 Eh
Sum of electronic and thermal Free Energies -388.962956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0948 -2.3926 1.3446 2.7461

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4388 -60.0528 -58.5411 0.7093 -0.7551 2.7576

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