GENERAL INFO

Title: 000244670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149053
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: -536.798586675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4803 -2.1151 -0.5229 4.1060

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0519 -67.8579 -70.6558 -4.4942 -2.1900 1.0170

JOB |

Energies

Energy Value Units
SCF Done: -536.798578823 Eh
Zero-point correction 0.171703 Eh
Thermal correction to Energy 0.182591 Eh
Thermal correction to Enthalpy 0.183536 Eh
Thermal correction to Gibbs Free Energy 0.134143 Eh
Sum of electronic and zero-point Energies -536.626876 Eh
Sum of electronic and thermal Energies -536.615988 Eh
Sum of electronic and thermal Enthalpies -536.615043 Eh
Sum of electronic and thermal Free Energies -536.664436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5282 -2.0628 -0.3908 4.1056

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0705 -67.1441 -70.9705 4.4486 -0.0821 -0.1348

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