GENERAL INFO

Title: 000249285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14O2
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: -501.118460695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1769 2.0274 0.3247 2.0609

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6879 -72.5805 -61.9979 6.4666 1.4086 -1.7614

JOB |

Energies

Energy Value Units
SCF Done: -501.118482295 Eh
Zero-point correction 0.211306 Eh
Thermal correction to Energy 0.223398 Eh
Thermal correction to Enthalpy 0.224343 Eh
Thermal correction to Gibbs Free Energy 0.171774 Eh
Sum of electronic and zero-point Energies -500.907176 Eh
Sum of electronic and thermal Energies -500.895084 Eh
Sum of electronic and thermal Enthalpies -500.894140 Eh
Sum of electronic and thermal Free Energies -500.946708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2250 -2.0267 -0.2980 2.0608

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0563 -72.2201 -61.9834 -6.9399 -1.4280 -1.6624

Report data Creative Commons License
This HTML file Creative Commons License