GENERAL INFO

Title: 000080326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50710
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: -349.859975766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0013 0.4065 -0.9424 2.2491

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5035 -49.2258 -49.5459 0.1844 -3.6805 -1.0765

JOB |

Energies

Energy Value Units
SCF Done: -349.859986502 Eh
Zero-point correction 0.194474 Eh
Thermal correction to Energy 0.205131 Eh
Thermal correction to Enthalpy 0.206075 Eh
Thermal correction to Gibbs Free Energy 0.157462 Eh
Sum of electronic and zero-point Energies -349.665512 Eh
Sum of electronic and thermal Energies -349.654856 Eh
Sum of electronic and thermal Enthalpies -349.653911 Eh
Sum of electronic and thermal Free Energies -349.702525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0186 0.4080 0.9046 2.2493

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3236 -49.0957 -49.6724 -0.0441 -3.5247 1.1208

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