GENERAL INFO

Title: 000210836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16N2O
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: -612.728494843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5828 2.1876 -2.2082 4.7432

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7132 -74.3068 -83.3730 10.5790 -4.2296 -3.2858

JOB |

Energies

Energy Value Units
SCF Done: -612.728486494 Eh
Zero-point correction 0.251878 Eh
Thermal correction to Energy 0.267376 Eh
Thermal correction to Enthalpy 0.268320 Eh
Thermal correction to Gibbs Free Energy 0.206163 Eh
Sum of electronic and zero-point Energies -612.476608 Eh
Sum of electronic and thermal Energies -612.461111 Eh
Sum of electronic and thermal Enthalpies -612.460166 Eh
Sum of electronic and thermal Free Energies -612.522323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5910 2.0348 -2.3373 4.7433

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6495 -73.6555 -83.8769 9.6240 -4.7227 -3.1105

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