GENERAL INFO

Title: 000020861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -423.611399839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3171 1.6090 0.2604 4.6145

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4580 -53.2917 -62.1029 -6.5839 -0.1506 -1.0212

JOB |

Energies

Energy Value Units
SCF Done: -423.611396978 Eh
Zero-point correction 0.162890 Eh
Thermal correction to Energy 0.172399 Eh
Thermal correction to Enthalpy 0.173343 Eh
Thermal correction to Gibbs Free Energy 0.126950 Eh
Sum of electronic and zero-point Energies -423.448507 Eh
Sum of electronic and thermal Energies -423.438998 Eh
Sum of electronic and thermal Enthalpies -423.438054 Eh
Sum of electronic and thermal Free Energies -423.484447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3031 1.6428 -0.2808 4.6145

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1149 -53.3611 -62.1016 6.8125 -0.1198 0.9526

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