GENERAL INFO

Title: 000248474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10O2
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: -498.779255675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9440 1.3672 0.0716 1.6630

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5040 -65.6389 -63.3679 4.6776 1.2508 -1.2255

JOB |

Energies

Energy Value Units
SCF Done: -498.779317451 Eh
Zero-point correction 0.167032 Eh
Thermal correction to Energy 0.176899 Eh
Thermal correction to Enthalpy 0.177843 Eh
Thermal correction to Gibbs Free Energy 0.129767 Eh
Sum of electronic and zero-point Energies -498.612285 Eh
Sum of electronic and thermal Energies -498.602418 Eh
Sum of electronic and thermal Enthalpies -498.601474 Eh
Sum of electronic and thermal Free Energies -498.649550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0221 -1.3090 -0.0879 1.6631

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8803 -65.2037 -63.1015 5.0571 -0.5207 1.0581

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