GENERAL INFO

Title: 000219337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H14O2
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: -425.056100651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4120 -0.5431 -1.2236 1.9458

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3363 -54.2019 -57.8176 4.9300 6.1037 -0.5302

JOB |

Energies

Energy Value Units
SCF Done: -425.056016932 Eh
Zero-point correction 0.197691 Eh
Thermal correction to Energy 0.208703 Eh
Thermal correction to Enthalpy 0.209647 Eh
Thermal correction to Gibbs Free Energy 0.160840 Eh
Sum of electronic and zero-point Energies -424.858325 Eh
Sum of electronic and thermal Energies -424.847314 Eh
Sum of electronic and thermal Enthalpies -424.846370 Eh
Sum of electronic and thermal Free Energies -424.895177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3654 -0.6388 1.2302 1.9457

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6814 -54.9622 -58.0471 -4.9355 6.3171 0.9977

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