GENERAL INFO

Title: 000288143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10O2
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: -536.808951154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2926 -4.1367 -0.0016 4.3340

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8939 -77.0734 -71.2267 -3.1577 0.0004 -0.0035

JOB |

Energies

Energy Value Units
SCF Done: -536.808942566 Eh
Zero-point correction 0.173862 Eh
Thermal correction to Energy 0.184378 Eh
Thermal correction to Enthalpy 0.185322 Eh
Thermal correction to Gibbs Free Energy 0.137339 Eh
Sum of electronic and zero-point Energies -536.635081 Eh
Sum of electronic and thermal Energies -536.624565 Eh
Sum of electronic and thermal Enthalpies -536.623621 Eh
Sum of electronic and thermal Free Energies -536.671604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0510 4.2045 0.0016 4.3339

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7274 -77.0806 -71.2267 1.7479 -0.0006 -0.0032

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