GENERAL INFO

Title: 000136587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69481
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 O 2
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: -426.147987304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0707 0.0820 -0.8705 1.3824

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2082 -58.9536 -56.4696 -1.8410 5.2595 -0.1445

JOB |

Energies

Energy Value Units
SCF Done: -426.147989362 Eh
Zero-point correction 0.220202 Eh
Thermal correction to Energy 0.232991 Eh
Thermal correction to Enthalpy 0.233935 Eh
Thermal correction to Gibbs Free Energy 0.179841 Eh
Sum of electronic and zero-point Energies -425.927787 Eh
Sum of electronic and thermal Energies -425.914998 Eh
Sum of electronic and thermal Enthalpies -425.914054 Eh
Sum of electronic and thermal Free Energies -425.968149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0603 0.1011 0.8812 1.3824

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1366 -58.8981 -56.6804 1.9860 5.2644 0.2741

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