GENERAL INFO

Title: 000013577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 O 1
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: -310.609849099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5410 -0.2025 0.7506 2.6573

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5264 -43.3676 -43.1414 -2.4018 1.8135 0.3839

JOB |

Energies

Energy Value Units
SCF Done: -310.609860445 Eh
Zero-point correction 0.166573 Eh
Thermal correction to Energy 0.175774 Eh
Thermal correction to Enthalpy 0.176718 Eh
Thermal correction to Gibbs Free Energy 0.132041 Eh
Sum of electronic and zero-point Energies -310.443287 Eh
Sum of electronic and thermal Energies -310.434087 Eh
Sum of electronic and thermal Enthalpies -310.433142 Eh
Sum of electronic and thermal Free Energies -310.477820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5327 -0.1606 0.7880 2.6573

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6376 -43.3116 -43.2434 -2.2079 2.1225 0.3924

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