GENERAL INFO

Title: 000262681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168236
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: -498.761829068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7055 -0.1816 0.1572 3.7132

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1639 -60.4069 -67.1655 6.5908 -0.0457 -0.4471

JOB |

Energies

Energy Value Units
SCF Done: -498.761826326 Eh
Zero-point correction 0.165957 Eh
Thermal correction to Energy 0.176679 Eh
Thermal correction to Enthalpy 0.177623 Eh
Thermal correction to Gibbs Free Energy 0.129677 Eh
Sum of electronic and zero-point Energies -498.595869 Eh
Sum of electronic and thermal Energies -498.585147 Eh
Sum of electronic and thermal Enthalpies -498.584203 Eh
Sum of electronic and thermal Free Energies -498.632149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6979 0.3385 0.0167 3.7134

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3063 -59.8372 -67.1660 -6.5742 0.0614 0.0010

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