GENERAL INFO

Title: 000036504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23759
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: -349.860832827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5703 -0.4377 -0.7002 2.6997

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3024 -50.4953 -49.6460 -3.1139 -2.5190 -0.3389

JOB |

Energies

Energy Value Units
SCF Done: -349.860811140 Eh
Zero-point correction 0.194403 Eh
Thermal correction to Energy 0.205002 Eh
Thermal correction to Enthalpy 0.205946 Eh
Thermal correction to Gibbs Free Energy 0.157402 Eh
Sum of electronic and zero-point Energies -349.666409 Eh
Sum of electronic and thermal Energies -349.655809 Eh
Sum of electronic and thermal Enthalpies -349.654865 Eh
Sum of electronic and thermal Free Energies -349.703410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5669 -0.3740 0.7481 2.6997

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5042 -50.3959 -49.7551 2.7853 -2.9116 0.3920

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