GENERAL INFO

Title: 000264684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162560
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: -536.811898935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0173 1.4061 0.0047 1.4063

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6194 -69.2955 -73.9612 -2.4855 0.2514 -0.0146

JOB |

Energies

Energy Value Units
SCF Done: -536.811917445 Eh
Zero-point correction 0.172373 Eh
Thermal correction to Energy 0.182721 Eh
Thermal correction to Enthalpy 0.183665 Eh
Thermal correction to Gibbs Free Energy 0.136958 Eh
Sum of electronic and zero-point Energies -536.639544 Eh
Sum of electronic and thermal Energies -536.629197 Eh
Sum of electronic and thermal Enthalpies -536.628253 Eh
Sum of electronic and thermal Free Energies -536.674960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0681 1.4046 0.0019 1.4062

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4704 -69.3479 -73.9638 -1.6935 0.0045 -0.0035

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