GENERAL INFO

Title: 000262070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168709
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: -462.824992402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0841 1.3275 0.1630 1.3401

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5085 -60.2853 -70.9193 -2.9585 -0.6478 1.5148

JOB |

Energies

Energy Value Units
SCF Done: -462.824990612 Eh
Zero-point correction 0.188849 Eh
Thermal correction to Energy 0.199399 Eh
Thermal correction to Enthalpy 0.200343 Eh
Thermal correction to Gibbs Free Energy 0.151695 Eh
Sum of electronic and zero-point Energies -462.636141 Eh
Sum of electronic and thermal Energies -462.625592 Eh
Sum of electronic and thermal Enthalpies -462.624648 Eh
Sum of electronic and thermal Free Energies -462.673296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0689 -1.3383 0.0053 1.3401

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4339 -60.1885 -71.1345 -2.9565 0.0011 0.0096

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