GENERAL INFO

Title: 000038756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24701
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: -349.877425326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2300 0.5491 2.0902 3.1054

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0023 -50.9840 -50.3575 1.8303 6.8335 -0.6568

JOB |

Energies

Energy Value Units
SCF Done: -349.877375021 Eh
Zero-point correction 0.194001 Eh
Thermal correction to Energy 0.204374 Eh
Thermal correction to Enthalpy 0.205318 Eh
Thermal correction to Gibbs Free Energy 0.157649 Eh
Sum of electronic and zero-point Energies -349.683374 Eh
Sum of electronic and thermal Energies -349.673001 Eh
Sum of electronic and thermal Enthalpies -349.672057 Eh
Sum of electronic and thermal Free Energies -349.719726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2013 0.5971 2.1074 3.1054

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1090 -51.1208 -50.4807 2.1220 7.0379 -0.9634

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