GENERAL INFO

Title: 000112450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108981
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 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: -655.773496362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5052 -0.4320 1.7192 1.8432

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6481 -86.8730 -93.2579 2.9278 2.2812 1.5226

JOB |

Energies

Energy Value Units
SCF Done: -655.773403985 Eh
Zero-point correction 0.279152 Eh
Thermal correction to Energy 0.294082 Eh
Thermal correction to Enthalpy 0.295027 Eh
Thermal correction to Gibbs Free Energy 0.234579 Eh
Sum of electronic and zero-point Energies -655.494252 Eh
Sum of electronic and thermal Energies -655.479322 Eh
Sum of electronic and thermal Enthalpies -655.478377 Eh
Sum of electronic and thermal Free Energies -655.538825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2648 -1.3277 -1.2510 1.8434

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7063 -90.0635 -90.3679 -0.7217 3.5026 -2.9394

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