GENERAL INFO

Title: 000137021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71336
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: -349.852869845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7252 0.4265 -1.4687 1.6926

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4496 -51.3394 -51.3897 -0.1501 0.1674 1.7244

JOB |

Energies

Energy Value Units
SCF Done: -349.852845850 Eh
Zero-point correction 0.192493 Eh
Thermal correction to Energy 0.203235 Eh
Thermal correction to Enthalpy 0.204179 Eh
Thermal correction to Gibbs Free Energy 0.156241 Eh
Sum of electronic and zero-point Energies -349.660353 Eh
Sum of electronic and thermal Energies -349.649611 Eh
Sum of electronic and thermal Enthalpies -349.648666 Eh
Sum of electronic and thermal Free Energies -349.696605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7685 1.0437 1.0886 1.6926

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5536 -49.9798 -52.8743 0.1114 -0.0146 -0.9565

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