GENERAL INFO

Title: 000140605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72573
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: -349.870705702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5082 -0.3958 1.6384 1.7605

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8319 -49.8452 -51.8755 1.8097 -3.3501 3.2265

JOB |

Energies

Energy Value Units
SCF Done: -349.870699801 Eh
Zero-point correction 0.192965 Eh
Thermal correction to Energy 0.203401 Eh
Thermal correction to Enthalpy 0.204345 Eh
Thermal correction to Gibbs Free Energy 0.158241 Eh
Sum of electronic and zero-point Energies -349.677735 Eh
Sum of electronic and thermal Energies -349.667299 Eh
Sum of electronic and thermal Enthalpies -349.666355 Eh
Sum of electronic and thermal Free Energies -349.712458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5675 -0.3667 -1.6256 1.7605

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6189 -49.8351 -52.1341 -1.7051 -3.1865 -3.2877

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