GENERAL INFO

Title: 000011262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7356
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: -310.642488709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0251 -1.6983 2.5044 3.0260

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.6002 -45.3315 -46.9324 -0.7582 2.7390 2.8085

JOB |

Energies

Energy Value Units
SCF Done: -310.642436860 Eh
Zero-point correction 0.166010 Eh
Thermal correction to Energy 0.175337 Eh
Thermal correction to Enthalpy 0.176281 Eh
Thermal correction to Gibbs Free Energy 0.131837 Eh
Sum of electronic and zero-point Energies -310.476427 Eh
Sum of electronic and thermal Energies -310.467100 Eh
Sum of electronic and thermal Enthalpies -310.466156 Eh
Sum of electronic and thermal Free Energies -310.510599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1402 1.5068 -2.6205 3.0261

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4820 -45.0405 -47.5170 0.4147 -2.6239 2.9031

Report data Creative Commons License
This HTML file Creative Commons License