GENERAL INFO

Title: 000082349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -503.304668390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9867 -0.0719 1.6174 1.8959

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4490 -68.9904 -75.4159 1.0768 -5.1589 0.3232

JOB |

Energies

Energy Value Units
SCF Done: -503.304696304 Eh
Zero-point correction 0.240999 Eh
Thermal correction to Energy 0.254008 Eh
Thermal correction to Enthalpy 0.254952 Eh
Thermal correction to Gibbs Free Energy 0.200944 Eh
Sum of electronic and zero-point Energies -503.063697 Eh
Sum of electronic and thermal Energies -503.050689 Eh
Sum of electronic and thermal Enthalpies -503.049744 Eh
Sum of electronic and thermal Free Energies -503.103752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9485 0.2193 1.6266 1.8957

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7015 -69.0530 -75.1137 0.0050 -5.5440 -0.5973

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