GENERAL INFO

Title: 000037496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 2 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: -612.712852530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6526 4.1218 0.0509 4.4410

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8605 -79.2880 -88.3740 -9.7545 -0.1623 0.1652

JOB |

Energies

Energy Value Units
SCF Done: -612.712836562 Eh
Zero-point correction 0.250573 Eh
Thermal correction to Energy 0.266405 Eh
Thermal correction to Enthalpy 0.267349 Eh
Thermal correction to Gibbs Free Energy 0.204948 Eh
Sum of electronic and zero-point Energies -612.462264 Eh
Sum of electronic and thermal Energies -612.446431 Eh
Sum of electronic and thermal Enthalpies -612.445487 Eh
Sum of electronic and thermal Free Energies -612.507888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7481 -4.0826 -0.0057 4.4411

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7751 -79.8090 -88.3764 -8.9958 -0.0421 -0.0211

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