GENERAL INFO

Title: 000220740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133196
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: -384.596872678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2211 -0.5136 0.5072 2.3355

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.5514 -50.5897 -50.0967 -3.3587 0.4914 1.2799

JOB |

Energies

Energy Value Units
SCF Done: -384.596865392 Eh
Zero-point correction 0.148345 Eh
Thermal correction to Energy 0.157917 Eh
Thermal correction to Enthalpy 0.158861 Eh
Thermal correction to Gibbs Free Energy 0.113009 Eh
Sum of electronic and zero-point Energies -384.448520 Eh
Sum of electronic and thermal Energies -384.438948 Eh
Sum of electronic and thermal Enthalpies -384.438004 Eh
Sum of electronic and thermal Free Energies -384.483857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1825 -0.8042 -0.2122 2.3356

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2284 -51.8002 -49.2525 2.7524 -0.9221 -0.5166

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