GENERAL INFO

Title: 000037734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25334
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: -461.637936879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3423 -0.1455 2.5737 2.9063

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9857 -60.3298 -68.5846 -0.3689 6.4437 0.2709

JOB |

Energies

Energy Value Units
SCF Done: -461.637938372 Eh
Zero-point correction 0.167330 Eh
Thermal correction to Energy 0.176730 Eh
Thermal correction to Enthalpy 0.177675 Eh
Thermal correction to Gibbs Free Energy 0.131494 Eh
Sum of electronic and zero-point Energies -461.470609 Eh
Sum of electronic and thermal Energies -461.461208 Eh
Sum of electronic and thermal Enthalpies -461.460264 Eh
Sum of electronic and thermal Free Energies -461.506445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3582 0.1977 -2.5618 2.9063

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0992 -60.3441 -68.6243 0.4842 -6.1500 0.4381

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