GENERAL INFO

Title: 000040919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -578.434192875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0358 1.8697 -1.4022 2.3374

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3835 -71.0515 -82.4806 4.4388 -4.4012 0.8206

JOB |

Energies

Energy Value Units
SCF Done: -578.434223454 Eh
Zero-point correction 0.243187 Eh
Thermal correction to Energy 0.257519 Eh
Thermal correction to Enthalpy 0.258463 Eh
Thermal correction to Gibbs Free Energy 0.202875 Eh
Sum of electronic and zero-point Energies -578.191036 Eh
Sum of electronic and thermal Energies -578.176704 Eh
Sum of electronic and thermal Enthalpies -578.175760 Eh
Sum of electronic and thermal Free Energies -578.231348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0579 1.9534 1.2829 2.3378

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4285 -70.4446 -82.8462 -4.7574 -3.8242 -1.5972

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