GENERAL INFO

Title: 000087032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57196
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: -612.724860016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4971 4.1479 -0.4380 4.8613

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8372 -78.7618 -88.4995 12.3244 -3.8737 0.6292

JOB |

Energies

Energy Value Units
SCF Done: -612.724860854 Eh
Zero-point correction 0.252537 Eh
Thermal correction to Energy 0.267514 Eh
Thermal correction to Enthalpy 0.268459 Eh
Thermal correction to Gibbs Free Energy 0.210111 Eh
Sum of electronic and zero-point Energies -612.472324 Eh
Sum of electronic and thermal Energies -612.457346 Eh
Sum of electronic and thermal Enthalpies -612.456402 Eh
Sum of electronic and thermal Free Energies -612.514750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3718 4.2239 0.4071 4.8614

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1324 -78.2550 -88.5349 -12.1579 -3.6663 -0.6312

Report data Creative Commons License
This HTML file Creative Commons License