GENERAL INFO

Title: 000087370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 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: -351.073362610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0446 -1.4485 0.0013 1.4492

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4096 -52.7769 -51.6232 -3.3718 0.0026 0.0048

JOB |

Energies

Energy Value Units
SCF Done: -351.073362681 Eh
Zero-point correction 0.217411 Eh
Thermal correction to Energy 0.228537 Eh
Thermal correction to Enthalpy 0.229481 Eh
Thermal correction to Gibbs Free Energy 0.180103 Eh
Sum of electronic and zero-point Energies -350.855951 Eh
Sum of electronic and thermal Energies -350.844826 Eh
Sum of electronic and thermal Enthalpies -350.843882 Eh
Sum of electronic and thermal Free Energies -350.893259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0466 1.4484 0.0009 1.4492

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4188 -52.8134 -51.6232 -3.3753 -0.0003 -0.0018

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