GENERAL INFO

Title: 000061010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45174
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: -538.007005581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0232 -0.0066 0.7104 2.1443

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6412 -64.8169 -74.1766 -0.0494 4.9056 0.0510

JOB |

Energies

Energy Value Units
SCF Done: -538.007005703 Eh
Zero-point correction 0.195793 Eh
Thermal correction to Energy 0.207543 Eh
Thermal correction to Enthalpy 0.208487 Eh
Thermal correction to Gibbs Free Energy 0.154989 Eh
Sum of electronic and zero-point Energies -537.811213 Eh
Sum of electronic and thermal Energies -537.799463 Eh
Sum of electronic and thermal Enthalpies -537.798519 Eh
Sum of electronic and thermal Free Energies -537.852017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0235 -0.0132 -0.7093 2.1443

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0327 -64.8176 -74.1782 0.1112 4.8032 -0.0772

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