GENERAL INFO

Title: 000244897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8O2
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: -459.458690997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5708 -2.0640 -0.0562 6.8876

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8933 -51.1443 -60.9984 -0.9599 0.0798 0.0226

JOB |

Energies

Energy Value Units
SCF Done: -459.458696320 Eh
Zero-point correction 0.139380 Eh
Thermal correction to Energy 0.148345 Eh
Thermal correction to Enthalpy 0.149289 Eh
Thermal correction to Gibbs Free Energy 0.105199 Eh
Sum of electronic and zero-point Energies -459.319316 Eh
Sum of electronic and thermal Energies -459.310351 Eh
Sum of electronic and thermal Enthalpies -459.309407 Eh
Sum of electronic and thermal Free Energies -459.353498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5987 1.9736 -0.0011 6.8876

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9363 -51.3074 -60.9975 -0.7633 -0.0160 0.0014

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