GENERAL INFO

Title: 000061184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 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: -425.057155566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7849 1.5289 0.3833 1.7608

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8865 -61.3936 -54.6742 -2.1488 -0.2998 -0.9143

JOB |

Energies

Energy Value Units
SCF Done: -425.057158263 Eh
Zero-point correction 0.198440 Eh
Thermal correction to Energy 0.209246 Eh
Thermal correction to Enthalpy 0.210190 Eh
Thermal correction to Gibbs Free Energy 0.161855 Eh
Sum of electronic and zero-point Energies -424.858718 Eh
Sum of electronic and thermal Energies -424.847912 Eh
Sum of electronic and thermal Enthalpies -424.846968 Eh
Sum of electronic and thermal Free Energies -424.895304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7401 -1.3497 0.8552 1.7609

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7646 -60.0667 -56.2451 -1.2979 1.2214 3.0275

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