GENERAL INFO

Title: 000073690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43307
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: -424.797116610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2063 -1.5453 -0.0605 1.5602

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4414 -55.8333 -64.2135 -5.9152 0.8280 0.4112

JOB |

Energies

Energy Value Units
SCF Done: -424.797105452 Eh
Zero-point correction 0.185395 Eh
Thermal correction to Energy 0.195527 Eh
Thermal correction to Enthalpy 0.196471 Eh
Thermal correction to Gibbs Free Energy 0.149423 Eh
Sum of electronic and zero-point Energies -424.611711 Eh
Sum of electronic and thermal Energies -424.601578 Eh
Sum of electronic and thermal Enthalpies -424.600634 Eh
Sum of electronic and thermal Free Energies -424.647682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2337 -1.5417 0.0546 1.5603

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2340 -56.2008 -64.2260 -5.7583 1.2886 -0.1525

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