GENERAL INFO

Title: 000088473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56467
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: -462.876501641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9318 -0.6183 0.0998 2.0308

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3500 -59.5521 -68.0963 3.9037 -0.3905 -0.3196

JOB |

Energies

Energy Value Units
SCF Done: -462.876500466 Eh
Zero-point correction 0.192400 Eh
Thermal correction to Energy 0.202425 Eh
Thermal correction to Enthalpy 0.203369 Eh
Thermal correction to Gibbs Free Energy 0.157537 Eh
Sum of electronic and zero-point Energies -462.684100 Eh
Sum of electronic and thermal Energies -462.674075 Eh
Sum of electronic and thermal Enthalpies -462.673131 Eh
Sum of electronic and thermal Free Energies -462.718964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9266 -0.6336 -0.1032 2.0307

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4047 -59.5499 -68.0956 -3.7911 -0.3939 0.3086

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