GENERAL INFO

Title: 000026660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16831
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: -557.423096767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9257 0.2927 -3.7018 3.8270

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5580 -73.3852 -80.8151 1.2850 9.2039 0.5789

JOB |

Energies

Energy Value Units
SCF Done: -557.423047276 Eh
Zero-point correction 0.235530 Eh
Thermal correction to Energy 0.248203 Eh
Thermal correction to Enthalpy 0.249147 Eh
Thermal correction to Gibbs Free Energy 0.194730 Eh
Sum of electronic and zero-point Energies -557.187517 Eh
Sum of electronic and thermal Energies -557.174845 Eh
Sum of electronic and thermal Enthalpies -557.173900 Eh
Sum of electronic and thermal Free Energies -557.228317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7491 1.2792 3.1537 3.8265

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6867 -74.2695 -76.5233 -5.2297 -6.2319 -1.3781

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