GENERAL INFO

Title: 000150866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 O 2
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: -538.031992051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0163 0.8499 -0.9247 1.6157

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9999 -69.5479 -71.5910 2.2351 -3.7179 1.1129

JOB |

Energies

Energy Value Units
SCF Done: -538.031981772 Eh
Zero-point correction 0.194564 Eh
Thermal correction to Energy 0.205908 Eh
Thermal correction to Enthalpy 0.206853 Eh
Thermal correction to Gibbs Free Energy 0.156235 Eh
Sum of electronic and zero-point Energies -537.837418 Eh
Sum of electronic and thermal Energies -537.826073 Eh
Sum of electronic and thermal Enthalpies -537.825129 Eh
Sum of electronic and thermal Free Energies -537.875747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0494 -1.2270 -0.0533 1.6154

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0818 -71.3197 -69.4260 4.2329 1.3089 -0.8443

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