GENERAL INFO

Title: 000228997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12O
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: -424.760986729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6532 -0.1289 -1.1769 4.8015

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2996 -58.3892 -58.6364 -1.2728 5.2589 -0.5550

JOB |

Energies

Energy Value Units
SCF Done: -424.760985895 Eh
Zero-point correction 0.184786 Eh
Thermal correction to Energy 0.194713 Eh
Thermal correction to Enthalpy 0.195657 Eh
Thermal correction to Gibbs Free Energy 0.148751 Eh
Sum of electronic and zero-point Energies -424.576200 Eh
Sum of electronic and thermal Energies -424.566273 Eh
Sum of electronic and thermal Enthalpies -424.565329 Eh
Sum of electronic and thermal Free Energies -424.612235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6518 -0.0653 1.1877 4.8014

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3518 -58.4005 -58.6891 1.5325 5.3307 0.5170

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