GENERAL INFO

Title: 000107366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85091
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: -424.769331310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6096 -2.4615 -1.7263 3.0677

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6268 -60.5679 -59.0819 3.7735 4.1644 -2.8227

JOB |

Energies

Energy Value Units
SCF Done: -424.769325679 Eh
Zero-point correction 0.185932 Eh
Thermal correction to Energy 0.194992 Eh
Thermal correction to Enthalpy 0.195936 Eh
Thermal correction to Gibbs Free Energy 0.151184 Eh
Sum of electronic and zero-point Energies -424.583394 Eh
Sum of electronic and thermal Energies -424.574334 Eh
Sum of electronic and thermal Enthalpies -424.573390 Eh
Sum of electronic and thermal Free Energies -424.618142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5043 -2.9143 0.8144 3.0677

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2185 -62.7114 -57.3339 -4.7449 2.5092 1.6215

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