GENERAL INFO

Title: 000162070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100370
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -463.078592085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9910 0.2763 1.5873 1.8916

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9032 -62.8546 -62.9824 0.2112 -7.6612 -1.0887

JOB |

Energies

Energy Value Units
SCF Done: -463.078576396 Eh
Zero-point correction 0.203860 Eh
Thermal correction to Energy 0.216074 Eh
Thermal correction to Enthalpy 0.217018 Eh
Thermal correction to Gibbs Free Energy 0.164181 Eh
Sum of electronic and zero-point Energies -462.874716 Eh
Sum of electronic and thermal Energies -462.862502 Eh
Sum of electronic and thermal Enthalpies -462.861558 Eh
Sum of electronic and thermal Free Energies -462.914396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9755 0.2125 -1.6065 1.8915

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9883 -62.7484 -63.2570 -0.6053 -7.7476 1.1395

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