GENERAL INFO

Title: 000076883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 O 1
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: -462.840624656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7867 0.9174 -0.3212 2.0340

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9639 -56.9987 -68.4936 4.0525 -0.9654 0.3432

JOB |

Energies

Energy Value Units
SCF Done: -462.840627921 Eh
Zero-point correction 0.189164 Eh
Thermal correction to Energy 0.200473 Eh
Thermal correction to Enthalpy 0.201417 Eh
Thermal correction to Gibbs Free Energy 0.151513 Eh
Sum of electronic and zero-point Energies -462.651464 Eh
Sum of electronic and thermal Energies -462.640155 Eh
Sum of electronic and thermal Enthalpies -462.639211 Eh
Sum of electronic and thermal Free Energies -462.689115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8060 -0.8853 0.3031 2.0341

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7505 -57.2717 -68.5095 -4.0363 0.9128 0.4223

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