GENERAL INFO

Title: 000260723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159307
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: -501.160996070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6719 -1.1727 0.8453 1.5941

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3244 -69.1410 -67.5345 -2.2844 3.3366 3.4031

JOB |

Energies

Energy Value Units
SCF Done: -501.160968797 Eh
Zero-point correction 0.214593 Eh
Thermal correction to Energy 0.224669 Eh
Thermal correction to Enthalpy 0.225613 Eh
Thermal correction to Gibbs Free Energy 0.179131 Eh
Sum of electronic and zero-point Energies -500.946376 Eh
Sum of electronic and thermal Energies -500.936300 Eh
Sum of electronic and thermal Enthalpies -500.935355 Eh
Sum of electronic and thermal Free Energies -500.981837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6652 1.0501 0.9976 1.5939

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2316 -68.2881 -68.5336 -1.8399 -3.5291 -3.5290

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