GENERAL INFO

Title: 000077042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 1 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: -557.375620113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8178 -2.6433 0.4056 2.7965

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4333 -79.5348 -81.8583 0.2985 2.2611 -1.2055

JOB |

Energies

Energy Value Units
SCF Done: -557.375603931 Eh
Zero-point correction 0.234747 Eh
Thermal correction to Energy 0.248082 Eh
Thermal correction to Enthalpy 0.249026 Eh
Thermal correction to Gibbs Free Energy 0.193340 Eh
Sum of electronic and zero-point Energies -557.140857 Eh
Sum of electronic and thermal Energies -557.127522 Eh
Sum of electronic and thermal Enthalpies -557.126578 Eh
Sum of electronic and thermal Free Energies -557.182264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7807 2.6562 0.3943 2.7965

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0187 -79.5814 -81.9934 0.9662 -1.7879 1.1087

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