GENERAL INFO

Title: 000013034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10331
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: -424.803979117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0127 -1.2105 0.3219 2.3706

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8764 -57.0503 -60.5423 -5.2625 -0.2323 0.6010

JOB |

Energies

Energy Value Units
SCF Done: -424.803969135 Eh
Zero-point correction 0.185556 Eh
Thermal correction to Energy 0.195808 Eh
Thermal correction to Enthalpy 0.196752 Eh
Thermal correction to Gibbs Free Energy 0.148658 Eh
Sum of electronic and zero-point Energies -424.618413 Eh
Sum of electronic and thermal Energies -424.608161 Eh
Sum of electronic and thermal Enthalpies -424.607217 Eh
Sum of electronic and thermal Free Energies -424.655311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0644 0.9621 0.6572 2.3705

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3003 -56.6996 -60.4598 -4.6913 -1.4511 0.8414

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