GENERAL INFO

Title: 000086855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57306
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: -349.877731332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7705 -1.7125 0.5907 3.3102

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7557 -50.3042 -49.9495 4.8953 -1.0319 -0.3371

JOB |

Energies

Energy Value Units
SCF Done: -349.877729409 Eh
Zero-point correction 0.193840 Eh
Thermal correction to Energy 0.204230 Eh
Thermal correction to Enthalpy 0.205174 Eh
Thermal correction to Gibbs Free Energy 0.158034 Eh
Sum of electronic and zero-point Energies -349.683890 Eh
Sum of electronic and thermal Energies -349.673499 Eh
Sum of electronic and thermal Enthalpies -349.672555 Eh
Sum of electronic and thermal Free Energies -349.719695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6108 1.8409 -0.8677 3.3103

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1641 -51.1574 -50.0977 -5.7622 2.1463 0.1277

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