GENERAL INFO

Title: 000251259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155183
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: -425.036874082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3174 -2.2407 0.0240 3.2236

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9485 -53.7151 -54.2073 -3.6193 -2.7586 1.7952

JOB |

Energies

Energy Value Units
SCF Done: -425.036883223 Eh
Zero-point correction 0.202330 Eh
Thermal correction to Energy 0.211717 Eh
Thermal correction to Enthalpy 0.212661 Eh
Thermal correction to Gibbs Free Energy 0.168803 Eh
Sum of electronic and zero-point Energies -424.834553 Eh
Sum of electronic and thermal Energies -424.825166 Eh
Sum of electronic and thermal Enthalpies -424.824222 Eh
Sum of electronic and thermal Free Energies -424.868080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2855 -2.2731 0.0283 3.2236

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5490 -53.9172 -54.2434 3.7017 -3.0051 -1.6740

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