GENERAL INFO

Title: 000102897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83978
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: -424.724903362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9908 -1.0527 0.8897 2.4214

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9925 -59.4681 -56.7704 -4.0472 2.7903 1.8702

JOB |

Energies

Energy Value Units
SCF Done: -424.724937609 Eh
Zero-point correction 0.186550 Eh
Thermal correction to Energy 0.194899 Eh
Thermal correction to Enthalpy 0.195843 Eh
Thermal correction to Gibbs Free Energy 0.153449 Eh
Sum of electronic and zero-point Energies -424.538388 Eh
Sum of electronic and thermal Energies -424.530038 Eh
Sum of electronic and thermal Enthalpies -424.529094 Eh
Sum of electronic and thermal Free Energies -424.571488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9805 1.0020 -0.9672 2.4212

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0247 -59.2767 -57.0845 3.9934 -3.0951 2.1118

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