GENERAL INFO

Title: 000109488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -654.524045659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4288 -0.3609 1.0755 1.2128

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7398 -87.3270 -90.9816 2.5436 -5.0791 1.9381

JOB |

Energies

Energy Value Units
SCF Done: -654.524050429 Eh
Zero-point correction 0.258092 Eh
Thermal correction to Energy 0.271627 Eh
Thermal correction to Enthalpy 0.272571 Eh
Thermal correction to Gibbs Free Energy 0.216322 Eh
Sum of electronic and zero-point Energies -654.265958 Eh
Sum of electronic and thermal Energies -654.252424 Eh
Sum of electronic and thermal Enthalpies -654.251480 Eh
Sum of electronic and thermal Free Energies -654.307728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4093 0.4464 1.0507 1.2127

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4874 -87.6085 -90.9204 2.7407 4.5729 -2.2037

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