GENERAL INFO

Title: 000031361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20232
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: -426.222170101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 -0.2499 0.0001 0.2499

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8933 -53.7808 -58.1751 0.0083 4.5616 -0.0143

JOB |

Energies

Energy Value Units
SCF Done: -426.222174656 Eh
Zero-point correction 0.220299 Eh
Thermal correction to Energy 0.232507 Eh
Thermal correction to Enthalpy 0.233451 Eh
Thermal correction to Gibbs Free Energy 0.182575 Eh
Sum of electronic and zero-point Energies -426.001876 Eh
Sum of electronic and thermal Energies -425.989668 Eh
Sum of electronic and thermal Enthalpies -425.988723 Eh
Sum of electronic and thermal Free Energies -426.039599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -0.2496 0.0002 0.2496

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5433 -53.7794 -58.5255 0.0008 4.4594 -0.0006

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