GENERAL INFO

Title: 000089559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 O 2
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: -501.141178607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0893 -5.1340 -0.0554 5.5431

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1641 -70.1524 -66.5130 13.4510 1.2563 -0.5276

JOB |

Energies

Energy Value Units
SCF Done: -501.141182691 Eh
Zero-point correction 0.211246 Eh
Thermal correction to Energy 0.223098 Eh
Thermal correction to Enthalpy 0.224043 Eh
Thermal correction to Gibbs Free Energy 0.172004 Eh
Sum of electronic and zero-point Energies -500.929936 Eh
Sum of electronic and thermal Energies -500.918084 Eh
Sum of electronic and thermal Enthalpies -500.917140 Eh
Sum of electronic and thermal Free Energies -500.969179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0634 -5.1445 0.0586 5.5432

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8046 -70.2383 -66.4846 14.4279 0.9534 -0.4284

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