GENERAL INFO

Title: 000095315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 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: -425.056299122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9716 1.1643 -1.2088 1.9393

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7055 -56.2435 -57.6711 -1.4957 4.8025 5.3528

JOB |

Energies

Energy Value Units
SCF Done: -425.056295411 Eh
Zero-point correction 0.199427 Eh
Thermal correction to Energy 0.210700 Eh
Thermal correction to Enthalpy 0.211644 Eh
Thermal correction to Gibbs Free Energy 0.161264 Eh
Sum of electronic and zero-point Energies -424.856868 Eh
Sum of electronic and thermal Energies -424.845596 Eh
Sum of electronic and thermal Enthalpies -424.844651 Eh
Sum of electronic and thermal Free Energies -424.895031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9309 1.1311 1.2709 1.9394

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6340 -55.8588 -58.3049 1.3244 4.8597 -5.4046

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