GENERAL INFO

Title: 000139147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -461.668604792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2649 1.6427 -0.0372 1.6643

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5439 -61.1694 -68.7108 -3.4213 0.1462 -0.1731

JOB |

Energies

Energy Value Units
SCF Done: -461.668603480 Eh
Zero-point correction 0.169169 Eh
Thermal correction to Energy 0.178927 Eh
Thermal correction to Enthalpy 0.179871 Eh
Thermal correction to Gibbs Free Energy 0.134089 Eh
Sum of electronic and zero-point Energies -461.499434 Eh
Sum of electronic and thermal Energies -461.489677 Eh
Sum of electronic and thermal Enthalpies -461.488733 Eh
Sum of electronic and thermal Free Energies -461.534514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2654 1.6430 0.0016 1.6643

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5494 -61.3397 -68.7151 3.4519 -0.0016 -0.0006

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