GENERAL INFO

Title: 000232841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135845
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: -536.844829243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1284 -1.1312 -0.0798 3.3276

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0429 -65.1294 -71.3935 -7.6004 -0.0286 -0.1087

JOB |

Energies

Energy Value Units
SCF Done: -536.844827246 Eh
Zero-point correction 0.175100 Eh
Thermal correction to Energy 0.184435 Eh
Thermal correction to Enthalpy 0.185380 Eh
Thermal correction to Gibbs Free Energy 0.139968 Eh
Sum of electronic and zero-point Energies -536.669727 Eh
Sum of electronic and thermal Energies -536.660392 Eh
Sum of electronic and thermal Enthalpies -536.659448 Eh
Sum of electronic and thermal Free Energies -536.704860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1223 -1.1507 -0.0011 3.3276

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9037 -65.3247 -71.3906 -7.7415 -0.0027 -0.0043

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