GENERAL INFO

Title: 000238282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145663
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: -425.021244525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7759 -0.5277 1.8028 2.5850

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7265 -57.7430 -55.9167 1.9367 2.1069 0.4862

JOB |

Energies

Energy Value Units
SCF Done: -425.021246818 Eh
Zero-point correction 0.201010 Eh
Thermal correction to Energy 0.210834 Eh
Thermal correction to Enthalpy 0.211778 Eh
Thermal correction to Gibbs Free Energy 0.167305 Eh
Sum of electronic and zero-point Energies -424.820236 Eh
Sum of electronic and thermal Energies -424.810413 Eh
Sum of electronic and thermal Enthalpies -424.809469 Eh
Sum of electronic and thermal Free Energies -424.853942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7704 -0.4791 -1.8218 2.5851

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6910 -57.8736 -55.9577 -1.8739 2.2109 -0.3802

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