GENERAL INFO

Title: 000221737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12O
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: -462.842012045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0049 0.2756 -0.0573 1.0436

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9917 -61.3391 -67.0412 -7.1793 1.4976 -3.0486

JOB |

Energies

Energy Value Units
SCF Done: -462.842014174 Eh
Zero-point correction 0.189672 Eh
Thermal correction to Energy 0.200747 Eh
Thermal correction to Enthalpy 0.201691 Eh
Thermal correction to Gibbs Free Energy 0.152018 Eh
Sum of electronic and zero-point Energies -462.652342 Eh
Sum of electronic and thermal Energies -462.641267 Eh
Sum of electronic and thermal Enthalpies -462.640323 Eh
Sum of electronic and thermal Free Energies -462.689996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0402 0.0576 0.0534 1.0432

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1888 -62.7338 -68.3971 -5.3783 -1.4744 -0.1890

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