GENERAL INFO

Title: 000015542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11404
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: -557.409506497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0138 3.8524 1.1990 4.0347

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6483 -80.7309 -79.1220 4.1840 -0.6966 -5.1769

JOB |

Energies

Energy Value Units
SCF Done: -557.409508999 Eh
Zero-point correction 0.236063 Eh
Thermal correction to Energy 0.249266 Eh
Thermal correction to Enthalpy 0.250210 Eh
Thermal correction to Gibbs Free Energy 0.195967 Eh
Sum of electronic and zero-point Energies -557.173446 Eh
Sum of electronic and thermal Energies -557.160243 Eh
Sum of electronic and thermal Enthalpies -557.159299 Eh
Sum of electronic and thermal Free Energies -557.213542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3342 3.5544 1.8797 4.0347

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0177 -79.4711 -81.4300 2.5989 -0.4877 -5.4285

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