GENERAL INFO

Title: 000041561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27305
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: -426.210391000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2656 -1.3153 -1.2715 2.2245

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4578 -57.8844 -58.9539 6.6491 0.1731 0.7946

JOB |

Energies

Energy Value Units
SCF Done: -426.210396990 Eh
Zero-point correction 0.220263 Eh
Thermal correction to Energy 0.232502 Eh
Thermal correction to Enthalpy 0.233446 Eh
Thermal correction to Gibbs Free Energy 0.182152 Eh
Sum of electronic and zero-point Energies -425.990134 Eh
Sum of electronic and thermal Energies -425.977895 Eh
Sum of electronic and thermal Enthalpies -425.976951 Eh
Sum of electronic and thermal Free Energies -426.028245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2609 -1.1936 -1.3904 2.2244

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3740 -58.1312 -58.8791 6.5506 0.8463 0.8302

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