GENERAL INFO

Title: 000169211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102900
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: -503.246483607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5312 0.1621 -2.6399 2.6977

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5552 -70.6983 -75.7744 -0.1363 -9.7557 2.3972

JOB |

Energies

Energy Value Units
SCF Done: -503.246474765 Eh
Zero-point correction 0.239925 Eh
Thermal correction to Energy 0.251946 Eh
Thermal correction to Enthalpy 0.252890 Eh
Thermal correction to Gibbs Free Energy 0.202344 Eh
Sum of electronic and zero-point Energies -503.006550 Eh
Sum of electronic and thermal Energies -502.994529 Eh
Sum of electronic and thermal Enthalpies -502.993585 Eh
Sum of electronic and thermal Free Energies -503.044131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5866 1.1466 2.3704 2.6977

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8968 -72.3392 -73.8406 -3.7313 -9.4555 -2.5385

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