GENERAL INFO

Title: 000277919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177336
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: -536.820515611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3020 -1.6090 -0.0415 2.8089

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8775 -66.4443 -74.1588 -6.6164 0.5897 0.3654

JOB |

Energies

Energy Value Units
SCF Done: -536.820510211 Eh
Zero-point correction 0.172655 Eh
Thermal correction to Energy 0.183730 Eh
Thermal correction to Enthalpy 0.184674 Eh
Thermal correction to Gibbs Free Energy 0.135047 Eh
Sum of electronic and zero-point Energies -536.647855 Eh
Sum of electronic and thermal Energies -536.636780 Eh
Sum of electronic and thermal Enthalpies -536.635836 Eh
Sum of electronic and thermal Free Energies -536.685463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2891 -1.6271 -0.0495 2.8089

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7449 -66.6484 -74.1977 6.6496 0.6624 -0.2089

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