GENERAL INFO

Title: 000040925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27729
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: -426.215797438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3174 0.6961 0.1229 0.7749

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0622 -58.1109 -57.7212 6.5454 -3.8474 -0.2818

JOB |

Energies

Energy Value Units
SCF Done: -426.215810359 Eh
Zero-point correction 0.220551 Eh
Thermal correction to Energy 0.232775 Eh
Thermal correction to Enthalpy 0.233719 Eh
Thermal correction to Gibbs Free Energy 0.182208 Eh
Sum of electronic and zero-point Energies -425.995259 Eh
Sum of electronic and thermal Energies -425.983035 Eh
Sum of electronic and thermal Enthalpies -425.982091 Eh
Sum of electronic and thermal Free Energies -426.033602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2744 0.7144 0.1206 0.7748

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3298 -58.8675 -57.6791 6.1027 -3.9261 -0.0647

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