GENERAL INFO

Title: 000254615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15NO
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: -557.380695271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7416 1.0008 -1.1587 1.7012

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9446 -68.1489 -82.9074 -1.4950 4.1752 -3.1844

JOB |

Energies

Energy Value Units
SCF Done: -557.380681758 Eh
Zero-point correction 0.237435 Eh
Thermal correction to Energy 0.249575 Eh
Thermal correction to Enthalpy 0.250520 Eh
Thermal correction to Gibbs Free Energy 0.198772 Eh
Sum of electronic and zero-point Energies -557.143247 Eh
Sum of electronic and thermal Energies -557.131106 Eh
Sum of electronic and thermal Enthalpies -557.130162 Eh
Sum of electronic and thermal Free Energies -557.181910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7350 -1.0449 1.1233 1.7011

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0892 -67.9279 -83.2078 1.1564 -3.8248 -2.9598

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