GENERAL INFO

Title: 000137084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71280
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: -503.300148084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9831 0.3705 1.1710 1.5732

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2149 -70.2358 -67.5744 2.4510 -3.4053 1.7231

JOB |

Energies

Energy Value Units
SCF Done: -503.300217543 Eh
Zero-point correction 0.241574 Eh
Thermal correction to Energy 0.254416 Eh
Thermal correction to Enthalpy 0.255360 Eh
Thermal correction to Gibbs Free Energy 0.201384 Eh
Sum of electronic and zero-point Energies -503.058644 Eh
Sum of electronic and thermal Energies -503.045802 Eh
Sum of electronic and thermal Enthalpies -503.044857 Eh
Sum of electronic and thermal Free Energies -503.098833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9090 -0.5602 -1.1554 1.5732

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4179 -69.5542 -68.8348 -1.8292 4.3434 2.2290

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