GENERAL INFO

Title: 000096396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64331
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 O 1
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: -540.148047410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7978 -2.3041 -1.0078 3.0913

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1847 -73.2106 -80.3101 5.6850 2.5498 -1.2511

JOB |

Energies

Energy Value Units
SCF Done: -540.148043153 Eh
Zero-point correction 0.223600 Eh
Thermal correction to Energy 0.235751 Eh
Thermal correction to Enthalpy 0.236695 Eh
Thermal correction to Gibbs Free Energy 0.184757 Eh
Sum of electronic and zero-point Energies -539.924443 Eh
Sum of electronic and thermal Energies -539.912293 Eh
Sum of electronic and thermal Enthalpies -539.911348 Eh
Sum of electronic and thermal Free Energies -539.963286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8016 -2.3593 0.8634 3.0915

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1262 -73.4052 -80.0928 -5.7540 2.4327 1.5056

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