GENERAL INFO

Title: 000012649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10723
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: -537.995219768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1115 0.2648 -0.3680 5.1316

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7407 -69.5704 -73.8459 -2.7419 1.1158 -0.6489

JOB |

Energies

Energy Value Units
SCF Done: -537.995232045 Eh
Zero-point correction 0.194767 Eh
Thermal correction to Energy 0.206287 Eh
Thermal correction to Enthalpy 0.207231 Eh
Thermal correction to Gibbs Free Energy 0.157058 Eh
Sum of electronic and zero-point Energies -537.800465 Eh
Sum of electronic and thermal Energies -537.788945 Eh
Sum of electronic and thermal Enthalpies -537.788001 Eh
Sum of electronic and thermal Free Energies -537.838174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1259 -0.2478 0.0005 5.1319

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4329 -69.4034 -73.8812 2.8881 -0.0447 -0.0259

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