GENERAL INFO

Title: 000178134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 2 O 2
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: -687.849051511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7453 4.8929 0.7761 10.0510

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7342 -84.5164 -90.3890 -3.5387 5.0155 -2.4009

JOB |

Energies

Energy Value Units
SCF Done: -687.849053386 Eh
Zero-point correction 0.254999 Eh
Thermal correction to Energy 0.271581 Eh
Thermal correction to Enthalpy 0.272525 Eh
Thermal correction to Gibbs Free Energy 0.209838 Eh
Sum of electronic and zero-point Energies -687.594055 Eh
Sum of electronic and thermal Energies -687.577473 Eh
Sum of electronic and thermal Enthalpies -687.576528 Eh
Sum of electronic and thermal Free Energies -687.639215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7639 4.8561 0.7986 10.0511

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9250 -84.5124 -90.4016 -2.9931 4.8104 -2.3038

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