GENERAL INFO

Title: 000142136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76612
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: -424.732475625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8519 0.1208 -0.6392 1.9628

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1616 -57.3431 -59.0676 5.8948 -0.9307 1.0166

JOB |

Energies

Energy Value Units
SCF Done: -424.732490284 Eh
Zero-point correction 0.185075 Eh
Thermal correction to Energy 0.194007 Eh
Thermal correction to Enthalpy 0.194951 Eh
Thermal correction to Gibbs Free Energy 0.151908 Eh
Sum of electronic and zero-point Energies -424.547415 Eh
Sum of electronic and thermal Energies -424.538483 Eh
Sum of electronic and thermal Enthalpies -424.537539 Eh
Sum of electronic and thermal Free Energies -424.580582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8281 -0.2327 0.6754 1.9627

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4726 -57.9970 -59.0222 -6.0610 0.7568 1.1940

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