GENERAL INFO

Title: 000291049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182175
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: -536.769377228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2277 -3.0051 3.0052 7.5396

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9029 -68.3573 -68.3880 -9.6083 9.6880 4.0650

JOB |

Energies

Energy Value Units
SCF Done: -536.769360653 Eh
Zero-point correction 0.171295 Eh
Thermal correction to Energy 0.182220 Eh
Thermal correction to Enthalpy 0.183164 Eh
Thermal correction to Gibbs Free Energy 0.133438 Eh
Sum of electronic and zero-point Energies -536.598065 Eh
Sum of electronic and thermal Energies -536.587141 Eh
Sum of electronic and thermal Enthalpies -536.586197 Eh
Sum of electronic and thermal Free Energies -536.635923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7154 3.4278 -0.0025 7.5397

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9028 -69.6134 -64.2934 -11.3118 0.0374 0.0962

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