GENERAL INFO

Title: 000041696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 O 1
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: -349.845831182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3003 1.1360 -0.9928 1.5383

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.6447 -52.9727 -49.7064 1.7472 -2.2244 0.3302

JOB |

Energies

Energy Value Units
SCF Done: -349.845831098 Eh
Zero-point correction 0.193616 Eh
Thermal correction to Energy 0.204415 Eh
Thermal correction to Enthalpy 0.205359 Eh
Thermal correction to Gibbs Free Energy 0.156220 Eh
Sum of electronic and zero-point Energies -349.652215 Eh
Sum of electronic and thermal Energies -349.641417 Eh
Sum of electronic and thermal Enthalpies -349.640472 Eh
Sum of electronic and thermal Free Energies -349.689611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3102 -1.1651 0.9554 1.5383

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.6092 -52.9234 -49.7525 -1.7943 2.0969 0.2363

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