GENERAL INFO

Title: 000139453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71350
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: -498.690547030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8029 -1.7003 -0.2105 1.8920

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1752 -66.6208 -60.2145 -6.4979 1.1461 1.1348

JOB |

Energies

Energy Value Units
SCF Done: -498.690552623 Eh
Zero-point correction 0.166225 Eh
Thermal correction to Energy 0.176084 Eh
Thermal correction to Enthalpy 0.177029 Eh
Thermal correction to Gibbs Free Energy 0.129705 Eh
Sum of electronic and zero-point Energies -498.524328 Eh
Sum of electronic and thermal Energies -498.514468 Eh
Sum of electronic and thermal Enthalpies -498.513524 Eh
Sum of electronic and thermal Free Energies -498.560848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7865 1.6830 -0.3580 1.8919

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0104 -66.7978 -60.0388 -6.3831 -0.7095 -0.4587

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