GENERAL INFO

Title: 000135855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -385.918562417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8228 0.2074 -0.0016 0.8486

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.1564 -30.1466 -52.2007 -0.2552 -0.0009 0.0021

JOB |

Energies

Energy Value Units
SCF Done: -385.918554572 Eh
Zero-point correction 0.167475 Eh
Thermal correction to Energy 0.176562 Eh
Thermal correction to Enthalpy 0.177506 Eh
Thermal correction to Gibbs Free Energy 0.133166 Eh
Sum of electronic and zero-point Energies -385.751080 Eh
Sum of electronic and thermal Energies -385.741992 Eh
Sum of electronic and thermal Enthalpies -385.741048 Eh
Sum of electronic and thermal Free Energies -385.785388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8039 0.0817 0.0008 0.8080

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.0834 -30.2328 -52.2010 0.5512 -0.0013 -0.0020

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