GENERAL INFO

Title: 000048719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30132
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: -557.340611132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5938 0.8877 -1.3104 1.6905

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0415 -75.8633 -84.9763 1.0454 5.4446 2.4463

JOB |

Energies

Energy Value Units
SCF Done: -557.340571417 Eh
Zero-point correction 0.235383 Eh
Thermal correction to Energy 0.248242 Eh
Thermal correction to Enthalpy 0.249186 Eh
Thermal correction to Gibbs Free Energy 0.195393 Eh
Sum of electronic and zero-point Energies -557.105188 Eh
Sum of electronic and thermal Energies -557.092330 Eh
Sum of electronic and thermal Enthalpies -557.091385 Eh
Sum of electronic and thermal Free Energies -557.145179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5586 0.7817 1.3910 1.6906

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0557 -75.3697 -85.4543 -2.0917 5.0167 -1.6995

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