GENERAL INFO

Title: 000091409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 O 2
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: -426.217221670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2638 1.1794 1.9109 2.5768

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9618 -55.6297 -57.7502 -2.4903 0.6603 -1.1914

JOB |

Energies

Energy Value Units
SCF Done: -426.217226262 Eh
Zero-point correction 0.220203 Eh
Thermal correction to Energy 0.232444 Eh
Thermal correction to Enthalpy 0.233388 Eh
Thermal correction to Gibbs Free Energy 0.181799 Eh
Sum of electronic and zero-point Energies -425.997023 Eh
Sum of electronic and thermal Energies -425.984782 Eh
Sum of electronic and thermal Enthalpies -425.983838 Eh
Sum of electronic and thermal Free Energies -426.035427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2808 -1.1035 1.9445 2.5767

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1174 -55.4706 -57.8436 -2.5381 -0.5251 1.1609

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