GENERAL INFO

Title: 000268671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14O2
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: -615.334701674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4131 -1.3253 0.4432 5.5905

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3020 -81.4930 -78.9550 5.1133 -1.1343 4.4411

JOB |

Energies

Energy Value Units
SCF Done: -615.334689977 Eh
Zero-point correction 0.229614 Eh
Thermal correction to Energy 0.242525 Eh
Thermal correction to Enthalpy 0.243469 Eh
Thermal correction to Gibbs Free Energy 0.189895 Eh
Sum of electronic and zero-point Energies -615.105076 Eh
Sum of electronic and thermal Energies -615.092165 Eh
Sum of electronic and thermal Enthalpies -615.091221 Eh
Sum of electronic and thermal Free Energies -615.144795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4146 1.3175 0.4489 5.5906

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4047 -81.3251 -79.2661 5.2739 1.2425 -4.5391

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