GENERAL INFO

Title: 000149229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84216
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: -498.701214609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9918 2.8862 1.8173 3.9497

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4697 -64.8040 -60.5088 5.8753 4.1310 -6.7386

JOB |

Energies

Energy Value Units
SCF Done: -498.701204005 Eh
Zero-point correction 0.167141 Eh
Thermal correction to Energy 0.177330 Eh
Thermal correction to Enthalpy 0.178275 Eh
Thermal correction to Gibbs Free Energy 0.130554 Eh
Sum of electronic and zero-point Energies -498.534063 Eh
Sum of electronic and thermal Energies -498.523874 Eh
Sum of electronic and thermal Enthalpies -498.522929 Eh
Sum of electronic and thermal Free Energies -498.570650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1203 1.3586 -3.0428 3.9497

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2998 -57.3465 -67.4096 -2.1483 6.2186 4.5265

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