GENERAL INFO

Title: 000297618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8O2
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: -383.338439561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -3.8171 0.4997 3.8497

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4147 -49.7743 -43.4715 0.0001 -0.0003 1.6527

JOB |

Energies

Energy Value Units
SCF Done: -383.338438196 Eh
Zero-point correction 0.130834 Eh
Thermal correction to Energy 0.136730 Eh
Thermal correction to Enthalpy 0.137674 Eh
Thermal correction to Gibbs Free Energy 0.100948 Eh
Sum of electronic and zero-point Energies -383.207604 Eh
Sum of electronic and thermal Energies -383.201708 Eh
Sum of electronic and thermal Enthalpies -383.200764 Eh
Sum of electronic and thermal Free Energies -383.237490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 3.8192 0.4840 3.8497

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4147 -49.7255 -43.4565 0.0000 0.0000 -1.6168

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