GENERAL INFO

Title: 000066220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39563
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: -426.216901571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7907 2.8465 1.1256 3.1614

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7826 -64.3456 -54.6879 2.7261 6.0475 2.1297

JOB |

Energies

Energy Value Units
SCF Done: -426.216908568 Eh
Zero-point correction 0.222377 Eh
Thermal correction to Energy 0.233940 Eh
Thermal correction to Enthalpy 0.234884 Eh
Thermal correction to Gibbs Free Energy 0.185976 Eh
Sum of electronic and zero-point Energies -425.994532 Eh
Sum of electronic and thermal Energies -425.982969 Eh
Sum of electronic and thermal Enthalpies -425.982024 Eh
Sum of electronic and thermal Free Energies -426.030933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4609 -2.7408 -1.5069 3.1615

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3514 -63.9236 -54.5480 -3.3692 -6.1268 1.4188

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