GENERAL INFO

Title: 000079570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51245
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: -462.836616344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4023 1.3426 -0.0243 1.9415

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5542 -59.2865 -71.0532 -5.6781 -0.2636 -0.3964

JOB |

Energies

Energy Value Units
SCF Done: -462.836613654 Eh
Zero-point correction 0.190386 Eh
Thermal correction to Energy 0.201296 Eh
Thermal correction to Enthalpy 0.202240 Eh
Thermal correction to Gibbs Free Energy 0.153429 Eh
Sum of electronic and zero-point Energies -462.646227 Eh
Sum of electronic and thermal Energies -462.635318 Eh
Sum of electronic and thermal Enthalpies -462.634373 Eh
Sum of electronic and thermal Free Energies -462.683184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4043 -1.3407 -0.0047 1.9415

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8716 -59.3438 -71.0850 5.4623 0.0011 -0.0166

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