GENERAL INFO

Title: 000061242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 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: -497.540273863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2604 -0.0010 -1.3108 1.3364

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6011 -58.1070 -70.4111 -0.0030 -4.4632 -0.0132

JOB |

Energies

Energy Value Units
SCF Done: -497.540274381 Eh
Zero-point correction 0.143695 Eh
Thermal correction to Energy 0.152691 Eh
Thermal correction to Enthalpy 0.153635 Eh
Thermal correction to Gibbs Free Energy 0.108811 Eh
Sum of electronic and zero-point Energies -497.396580 Eh
Sum of electronic and thermal Energies -497.387583 Eh
Sum of electronic and thermal Enthalpies -497.386639 Eh
Sum of electronic and thermal Free Energies -497.431464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2572 0.0005 -1.3115 1.3364

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6621 -58.1070 -70.2858 0.0018 -4.4365 0.0007

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