GENERAL INFO

Title: 000079770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 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: -579.341889277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1464 0.8439 0.5502 1.5262

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1865 -81.8226 -81.6926 1.1813 2.9513 2.0613

JOB |

Energies

Energy Value Units
SCF Done: -579.341881518 Eh
Zero-point correction 0.252589 Eh
Thermal correction to Energy 0.265831 Eh
Thermal correction to Enthalpy 0.266775 Eh
Thermal correction to Gibbs Free Energy 0.212853 Eh
Sum of electronic and zero-point Energies -579.089292 Eh
Sum of electronic and thermal Energies -579.076051 Eh
Sum of electronic and thermal Enthalpies -579.075107 Eh
Sum of electronic and thermal Free Energies -579.129028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1296 0.9054 -0.4829 1.5261

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9613 -81.6365 -81.8351 -1.2539 2.8321 -2.0311

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