GENERAL INFO

Title: 000018393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13548
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: -351.078578938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0431 -1.8447 0.0023 1.8452

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8567 -53.7330 -52.8842 -7.1307 -0.0246 0.0612

JOB |

Energies

Energy Value Units
SCF Done: -351.078579251 Eh
Zero-point correction 0.216486 Eh
Thermal correction to Energy 0.227536 Eh
Thermal correction to Enthalpy 0.228480 Eh
Thermal correction to Gibbs Free Energy 0.180497 Eh
Sum of electronic and zero-point Energies -350.862093 Eh
Sum of electronic and thermal Energies -350.851043 Eh
Sum of electronic and thermal Enthalpies -350.850099 Eh
Sum of electronic and thermal Free Energies -350.898082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0489 1.8446 0.0009 1.8452

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8125 -53.7814 -52.8844 -7.0955 -0.0027 0.0007

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