GENERAL INFO

Title: 000010261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7740
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: -503.287348495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9424 -3.2719 -1.8906 4.2488

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9763 -77.9776 -72.8969 2.2396 1.9629 -2.3689

JOB |

Energies

Energy Value Units
SCF Done: -503.287351301 Eh
Zero-point correction 0.238821 Eh
Thermal correction to Energy 0.252567 Eh
Thermal correction to Enthalpy 0.253511 Eh
Thermal correction to Gibbs Free Energy 0.196509 Eh
Sum of electronic and zero-point Energies -503.048530 Eh
Sum of electronic and thermal Energies -503.034784 Eh
Sum of electronic and thermal Enthalpies -503.033840 Eh
Sum of electronic and thermal Free Energies -503.090842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9652 3.2799 1.8531 4.2489

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8808 -78.2704 -72.7980 -2.0881 -2.1100 -2.3533

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