GENERAL INFO

Title: 000297187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189149
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: -536.738072064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9144 0.0004 -1.0986 1.4294

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8163 -64.3644 -76.3071 0.0015 -5.2434 0.0045

JOB |

Energies

Energy Value Units
SCF Done: -536.738075566 Eh
Zero-point correction 0.172457 Eh
Thermal correction to Energy 0.183099 Eh
Thermal correction to Enthalpy 0.184043 Eh
Thermal correction to Gibbs Free Energy 0.135532 Eh
Sum of electronic and zero-point Energies -536.565619 Eh
Sum of electronic and thermal Energies -536.554976 Eh
Sum of electronic and thermal Enthalpies -536.554032 Eh
Sum of electronic and thermal Free Energies -536.602543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8822 -0.0001 -1.1244 1.4292

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3663 -64.3643 -76.6632 -0.0001 -4.7405 -0.0006

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