GENERAL INFO

Title: 000077921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53485
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -383.357513971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4584 1.8529 0.2980 1.9319

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.1183 -49.8068 -50.1218 1.2495 0.0701 0.0567

JOB |

Energies

Energy Value Units
SCF Done: -383.357509567 Eh
Zero-point correction 0.124498 Eh
Thermal correction to Energy 0.133436 Eh
Thermal correction to Enthalpy 0.134380 Eh
Thermal correction to Gibbs Free Energy 0.090552 Eh
Sum of electronic and zero-point Energies -383.233012 Eh
Sum of electronic and thermal Energies -383.224074 Eh
Sum of electronic and thermal Enthalpies -383.223129 Eh
Sum of electronic and thermal Free Energies -383.266957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3989 1.8903 -0.0042 1.9319

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.2332 -49.6961 -50.1333 -1.5846 0.0024 -0.0040

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