GENERAL INFO

Title: 000256348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H14O2
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: -425.031161805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0610 -1.0253 -1.3965 2.0315

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6654 -54.4558 -63.0546 -4.4676 -6.4902 4.1228

JOB |

Energies

Energy Value Units
SCF Done: -425.031132309 Eh
Zero-point correction 0.197486 Eh
Thermal correction to Energy 0.209190 Eh
Thermal correction to Enthalpy 0.210134 Eh
Thermal correction to Gibbs Free Energy 0.159882 Eh
Sum of electronic and zero-point Energies -424.833647 Eh
Sum of electronic and thermal Energies -424.821943 Eh
Sum of electronic and thermal Enthalpies -424.820999 Eh
Sum of electronic and thermal Free Energies -424.871251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9357 0.6068 1.6983 2.0317

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5050 -59.5677 -57.6182 -1.6266 9.6764 2.5730

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