GENERAL INFO

Title: 000299801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187786
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: -384.502728599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0023 -4.6525 0.0000 4.6525

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5949 -53.8141 -45.7977 -0.0022 2.1412 0.0023

JOB |

Energies

Energy Value Units
SCF Done: -384.502729567 Eh
Zero-point correction 0.147610 Eh
Thermal correction to Energy 0.156621 Eh
Thermal correction to Enthalpy 0.157566 Eh
Thermal correction to Gibbs Free Energy 0.113750 Eh
Sum of electronic and zero-point Energies -384.355119 Eh
Sum of electronic and thermal Energies -384.346108 Eh
Sum of electronic and thermal Enthalpies -384.345164 Eh
Sum of electronic and thermal Free Energies -384.388980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 4.6525 0.0000 4.6525

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5772 -53.9791 -45.8155 0.0002 -2.1444 -0.0005

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