GENERAL INFO

Title: 000106522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84428
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: -462.856801537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1310 -0.1122 2.5337 2.5396

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5172 -60.2448 -71.4499 -0.8989 10.4186 -1.5761

JOB |

Energies

Energy Value Units
SCF Done: -462.856817683 Eh
Zero-point correction 0.188650 Eh
Thermal correction to Energy 0.200186 Eh
Thermal correction to Enthalpy 0.201130 Eh
Thermal correction to Gibbs Free Energy 0.150004 Eh
Sum of electronic and zero-point Energies -462.668168 Eh
Sum of electronic and thermal Energies -462.656632 Eh
Sum of electronic and thermal Enthalpies -462.655688 Eh
Sum of electronic and thermal Free Energies -462.706814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0955 -0.6358 -2.4567 2.5395

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3092 -59.5640 -72.3086 3.1288 9.5282 -0.1135

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