GENERAL INFO

Title: 000298866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16O2
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: -502.364664784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5270 3.7977 1.2704 5.3363

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0278 -73.7644 -66.0698 -7.3837 -1.6021 -2.1735

JOB |

Energies

Energy Value Units
SCF Done: -502.364573445 Eh
Zero-point correction 0.232638 Eh
Thermal correction to Energy 0.245015 Eh
Thermal correction to Enthalpy 0.245959 Eh
Thermal correction to Gibbs Free Energy 0.196248 Eh
Sum of electronic and zero-point Energies -502.131936 Eh
Sum of electronic and thermal Energies -502.119558 Eh
Sum of electronic and thermal Enthalpies -502.118614 Eh
Sum of electronic and thermal Free Energies -502.168325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0970 4.1954 -1.1346 5.3367

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6950 -75.9704 -65.9086 7.4137 -1.1367 2.0434

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