GENERAL INFO

Title: 000034714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27951
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: -425.030764917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3809 2.2639 1.2869 2.6318

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1560 -54.5488 -55.6168 0.5751 -2.8925 3.0787

JOB |

Energies

Energy Value Units
SCF Done: -425.030798881 Eh
Zero-point correction 0.199368 Eh
Thermal correction to Energy 0.209968 Eh
Thermal correction to Enthalpy 0.210912 Eh
Thermal correction to Gibbs Free Energy 0.163747 Eh
Sum of electronic and zero-point Energies -424.831431 Eh
Sum of electronic and thermal Energies -424.820831 Eh
Sum of electronic and thermal Enthalpies -424.819887 Eh
Sum of electronic and thermal Free Energies -424.867052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5093 -2.2412 -1.2812 2.6313

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5670 -54.6449 -55.2517 -0.8335 2.8075 2.9653

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