GENERAL INFO

Title: 000287950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184538
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: -501.060179995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3755 2.5656 1.3411 2.9192

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3106 -70.2140 -65.5312 2.7322 -0.3888 -3.8372

JOB |

Energies

Energy Value Units
SCF Done: -501.060173248 Eh
Zero-point correction 0.211437 Eh
Thermal correction to Energy 0.222966 Eh
Thermal correction to Enthalpy 0.223910 Eh
Thermal correction to Gibbs Free Energy 0.173580 Eh
Sum of electronic and zero-point Energies -500.848736 Eh
Sum of electronic and thermal Energies -500.837207 Eh
Sum of electronic and thermal Enthalpies -500.836263 Eh
Sum of electronic and thermal Free Energies -500.886593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4355 -2.8864 0.0390 2.9193

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9904 -72.3710 -63.6845 2.1205 1.3496 0.0625

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