GENERAL INFO

Title: 000140690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72504
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: -461.637372711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3349 -1.9270 -0.0360 1.9563

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2856 -62.7957 -68.5795 6.0751 -1.0022 -2.6323

JOB |

Energies

Energy Value Units
SCF Done: -461.637374090 Eh
Zero-point correction 0.168341 Eh
Thermal correction to Energy 0.178663 Eh
Thermal correction to Enthalpy 0.179608 Eh
Thermal correction to Gibbs Free Energy 0.131881 Eh
Sum of electronic and zero-point Energies -461.469034 Eh
Sum of electronic and thermal Energies -461.458711 Eh
Sum of electronic and thermal Enthalpies -461.457766 Eh
Sum of electronic and thermal Free Energies -461.505493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3020 -1.9311 -0.0816 1.9563

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9508 -63.4981 -68.3704 -5.9302 -1.1014 2.6439

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