GENERAL INFO

Title: 000070745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46828
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: -463.095319181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8087 -1.2570 -0.1961 1.5075

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1218 -67.0234 -59.8079 1.4270 0.2839 -6.3671

JOB |

Energies

Energy Value Units
SCF Done: -463.095310700 Eh
Zero-point correction 0.206872 Eh
Thermal correction to Energy 0.217359 Eh
Thermal correction to Enthalpy 0.218304 Eh
Thermal correction to Gibbs Free Energy 0.171553 Eh
Sum of electronic and zero-point Energies -462.888439 Eh
Sum of electronic and thermal Energies -462.877951 Eh
Sum of electronic and thermal Enthalpies -462.877007 Eh
Sum of electronic and thermal Free Energies -462.923757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8080 1.1139 0.6162 1.5077

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0895 -62.0307 -64.8273 -1.2301 -0.7675 -7.2117

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