GENERAL INFO

Title: 000260708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10O2
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: -384.582010761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4739 -0.3376 1.0385 1.8344

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2694 -47.7290 -51.6162 -2.7388 1.6775 1.8338

JOB |

Energies

Energy Value Units
SCF Done: -384.581977983 Eh
Zero-point correction 0.148820 Eh
Thermal correction to Energy 0.157665 Eh
Thermal correction to Enthalpy 0.158609 Eh
Thermal correction to Gibbs Free Energy 0.115653 Eh
Sum of electronic and zero-point Energies -384.433158 Eh
Sum of electronic and thermal Energies -384.424313 Eh
Sum of electronic and thermal Enthalpies -384.423369 Eh
Sum of electronic and thermal Free Energies -384.466325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3878 -1.1522 -0.3347 1.8346

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8533 -52.0364 -47.7967 -1.3129 -2.3854 -1.8025

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