GENERAL INFO

Title: 000077698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 O 2
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: -498.727206041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7255 4.5508 -0.0192 4.8669

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5521 -63.9097 -67.4338 10.7145 -0.0572 -0.0287

JOB |

Energies

Energy Value Units
SCF Done: -498.727206806 Eh
Zero-point correction 0.166532 Eh
Thermal correction to Energy 0.177076 Eh
Thermal correction to Enthalpy 0.178020 Eh
Thermal correction to Gibbs Free Energy 0.129377 Eh
Sum of electronic and zero-point Energies -498.560675 Eh
Sum of electronic and thermal Energies -498.550131 Eh
Sum of electronic and thermal Enthalpies -498.549187 Eh
Sum of electronic and thermal Free Energies -498.597830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6241 -4.5880 0.0000 4.8670

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5148 -64.6980 -67.4340 -9.7300 0.0172 -0.0170

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