GENERAL INFO

Title: 000064636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39904
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: -578.366629042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3883 2.4825 0.1360 4.2026

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5572 -77.0003 -75.7885 -6.7144 -0.5387 -0.2490

JOB |

Energies

Energy Value Units
SCF Done: -578.366626099 Eh
Zero-point correction 0.251260 Eh
Thermal correction to Energy 0.261378 Eh
Thermal correction to Enthalpy 0.262322 Eh
Thermal correction to Gibbs Free Energy 0.215718 Eh
Sum of electronic and zero-point Energies -578.115366 Eh
Sum of electronic and thermal Energies -578.105248 Eh
Sum of electronic and thermal Enthalpies -578.104304 Eh
Sum of electronic and thermal Free Energies -578.150908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3939 2.4785 0.0137 4.2026

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5744 -77.0009 -75.7662 -6.7092 -0.0388 0.0126

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