GENERAL INFO

Title: 000074350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42221
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: -424.803311257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2041 -1.7190 0.0385 1.7316

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8219 -50.7259 -63.7704 2.4203 0.0994 -0.0345

JOB |

Energies

Energy Value Units
SCF Done: -424.803292754 Eh
Zero-point correction 0.184254 Eh
Thermal correction to Energy 0.194056 Eh
Thermal correction to Enthalpy 0.195001 Eh
Thermal correction to Gibbs Free Energy 0.149546 Eh
Sum of electronic and zero-point Energies -424.619039 Eh
Sum of electronic and thermal Energies -424.609236 Eh
Sum of electronic and thermal Enthalpies -424.608292 Eh
Sum of electronic and thermal Free Energies -424.653747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2537 -1.7125 0.0384 1.7316

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9425 -50.8095 -63.7701 2.2054 0.1098 -0.0257

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