GENERAL INFO

Title: 000119448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92877
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: -423.572390129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1305 1.8749 1.4484 2.3728

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2158 -56.7541 -61.8378 3.8818 2.5228 -5.5872

JOB |

Energies

Energy Value Units
SCF Done: -423.572377112 Eh
Zero-point correction 0.162936 Eh
Thermal correction to Energy 0.171987 Eh
Thermal correction to Enthalpy 0.172932 Eh
Thermal correction to Gibbs Free Energy 0.128374 Eh
Sum of electronic and zero-point Energies -423.409441 Eh
Sum of electronic and thermal Energies -423.400390 Eh
Sum of electronic and thermal Enthalpies -423.399446 Eh
Sum of electronic and thermal Free Energies -423.444003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1946 1.4385 -1.8771 2.3729

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4262 -54.3866 -64.0005 -3.0454 3.5018 3.5342

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