GENERAL INFO

Title: 000264237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163229
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: -557.343061646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0046 -0.7054 0.0174 0.7056

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3537 -76.0352 -73.4030 -1.5043 0.0292 0.0402

JOB |

Energies

Energy Value Units
SCF Done: -557.343075079 Eh
Zero-point correction 0.233136 Eh
Thermal correction to Energy 0.246666 Eh
Thermal correction to Enthalpy 0.247610 Eh
Thermal correction to Gibbs Free Energy 0.193086 Eh
Sum of electronic and zero-point Energies -557.109939 Eh
Sum of electronic and thermal Energies -557.096409 Eh
Sum of electronic and thermal Enthalpies -557.095465 Eh
Sum of electronic and thermal Free Energies -557.149989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0126 -0.7055 0.0022 0.7056

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4320 -75.9843 -73.4027 1.6298 -0.0096 0.0255

Report data Creative Commons License
This HTML file Creative Commons License