GENERAL INFO

Title: 000118155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90360
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: -655.779904012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5125 -1.9441 -0.5984 2.0977

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6099 -89.7039 -91.0077 -0.8576 -6.2348 -4.8020

JOB |

Energies

Energy Value Units
SCF Done: -655.779907438 Eh
Zero-point correction 0.277861 Eh
Thermal correction to Energy 0.293282 Eh
Thermal correction to Enthalpy 0.294226 Eh
Thermal correction to Gibbs Free Energy 0.233669 Eh
Sum of electronic and zero-point Energies -655.502046 Eh
Sum of electronic and thermal Energies -655.486625 Eh
Sum of electronic and thermal Enthalpies -655.485681 Eh
Sum of electronic and thermal Free Energies -655.546239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6531 1.8289 -0.7924 2.0974

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6782 -88.8813 -92.1464 0.6581 5.6953 4.9931

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