GENERAL INFO

Title: 000008500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8655
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: -423.622659766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0540 -2.6283 -0.0517 4.0295

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0848 -55.9741 -61.7764 8.5382 -0.2591 0.0279

JOB |

Energies

Energy Value Units
SCF Done: -423.622667624 Eh
Zero-point correction 0.162156 Eh
Thermal correction to Energy 0.172058 Eh
Thermal correction to Enthalpy 0.173003 Eh
Thermal correction to Gibbs Free Energy 0.125750 Eh
Sum of electronic and zero-point Energies -423.460511 Eh
Sum of electronic and thermal Energies -423.450609 Eh
Sum of electronic and thermal Enthalpies -423.449665 Eh
Sum of electronic and thermal Free Energies -423.496918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9985 2.6911 0.0624 4.0295

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7134 -56.5047 -61.7752 -8.6649 0.2561 0.0263

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