GENERAL INFO

Title: 000099358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 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: -556.138400857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4930 -3.5207 -0.3149 3.5689

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3463 -77.4636 -76.0201 -1.1055 -3.5432 2.3673

JOB |

Energies

Energy Value Units
SCF Done: -556.138391623 Eh
Zero-point correction 0.209061 Eh
Thermal correction to Energy 0.222367 Eh
Thermal correction to Enthalpy 0.223311 Eh
Thermal correction to Gibbs Free Energy 0.167343 Eh
Sum of electronic and zero-point Energies -555.929330 Eh
Sum of electronic and thermal Energies -555.916025 Eh
Sum of electronic and thermal Enthalpies -555.915081 Eh
Sum of electronic and thermal Free Energies -555.971049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4817 3.5023 -0.4893 3.5689

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2689 -76.6153 -77.1236 2.2988 3.1529 2.5291

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