GENERAL INFO

Title: 000026312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -384.602900994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3643 -0.4405 0.7892 5.4399

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9612 -47.9988 -46.4431 0.8316 -0.9896 0.2186

JOB |

Energies

Energy Value Units
SCF Done: -384.602884198 Eh
Zero-point correction 0.150189 Eh
Thermal correction to Energy 0.158345 Eh
Thermal correction to Enthalpy 0.159289 Eh
Thermal correction to Gibbs Free Energy 0.118036 Eh
Sum of electronic and zero-point Energies -384.452695 Eh
Sum of electronic and thermal Energies -384.444540 Eh
Sum of electronic and thermal Enthalpies -384.443595 Eh
Sum of electronic and thermal Free Energies -384.484848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3744 -0.3741 -0.7544 5.4400

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8819 -47.9741 -46.4291 -0.7718 -0.9066 -0.2616

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