GENERAL INFO

Title: 000096208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64491
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -424.802936417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7778 -0.5241 -1.5382 1.8016

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5680 -55.6682 -65.1894 -0.3712 -4.6679 0.6448

JOB |

Energies

Energy Value Units
SCF Done: -424.802943940 Eh
Zero-point correction 0.184652 Eh
Thermal correction to Energy 0.195127 Eh
Thermal correction to Enthalpy 0.196071 Eh
Thermal correction to Gibbs Free Energy 0.148948 Eh
Sum of electronic and zero-point Energies -424.618292 Eh
Sum of electronic and thermal Energies -424.607817 Eh
Sum of electronic and thermal Enthalpies -424.606873 Eh
Sum of electronic and thermal Free Energies -424.653996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8089 -0.4231 1.5531 1.8015

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6140 -55.8272 -65.1979 -0.3229 -4.5066 -0.6305

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