GENERAL INFO

Title: 000087034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57199
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: -612.724748301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4566 -1.9644 2.0271 4.4627

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1847 -75.6572 -83.9721 -13.6290 2.0892 -3.4192

JOB |

Energies

Energy Value Units
SCF Done: -612.724741275 Eh
Zero-point correction 0.252326 Eh
Thermal correction to Energy 0.267383 Eh
Thermal correction to Enthalpy 0.268327 Eh
Thermal correction to Gibbs Free Energy 0.208515 Eh
Sum of electronic and zero-point Energies -612.472416 Eh
Sum of electronic and thermal Energies -612.457359 Eh
Sum of electronic and thermal Enthalpies -612.456415 Eh
Sum of electronic and thermal Free Energies -612.516227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3707 1.9152 -2.2108 4.4629

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6590 -75.4701 -84.3665 13.3485 -2.9624 -2.9993

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