GENERAL INFO

Title: 000173843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -616.501006140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0763 -6.4372 -0.2341 6.4419

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5982 -94.6282 -83.2251 -5.3628 0.3473 1.7357

JOB |

Energies

Energy Value Units
SCF Done: -616.501012644 Eh
Zero-point correction 0.251628 Eh
Thermal correction to Energy 0.265484 Eh
Thermal correction to Enthalpy 0.266428 Eh
Thermal correction to Gibbs Free Energy 0.210335 Eh
Sum of electronic and zero-point Energies -616.249385 Eh
Sum of electronic and thermal Energies -616.235529 Eh
Sum of electronic and thermal Enthalpies -616.234585 Eh
Sum of electronic and thermal Free Energies -616.290678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1666 -6.4367 0.1987 6.4419

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3929 -95.5042 -83.2455 6.1431 0.2928 -1.8458

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