GENERAL INFO

Title: 000141540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -460.677804494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 2.8639 1.8731 3.4221

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5892 -55.8518 -56.8012 -0.0025 0.0021 -2.5856

JOB |

Energies

Energy Value Units
SCF Done: -460.677789906 Eh
Zero-point correction 0.159411 Eh
Thermal correction to Energy 0.169505 Eh
Thermal correction to Enthalpy 0.170449 Eh
Thermal correction to Gibbs Free Energy 0.124419 Eh
Sum of electronic and zero-point Energies -460.518379 Eh
Sum of electronic and thermal Energies -460.508285 Eh
Sum of electronic and thermal Enthalpies -460.507341 Eh
Sum of electronic and thermal Free Energies -460.553371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.8992 1.8181 3.4221

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5893 -56.3606 -56.1894 -0.0001 0.0000 -2.3217

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