GENERAL INFO

Title: 000038008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -688.781214104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1253 0.5675 0.9621 3.3189

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4337 -83.6879 -100.5814 12.0621 -3.3972 -0.6743

JOB |

Energies

Energy Value Units
SCF Done: -688.781211806 Eh
Zero-point correction 0.265627 Eh
Thermal correction to Energy 0.280283 Eh
Thermal correction to Enthalpy 0.281227 Eh
Thermal correction to Gibbs Free Energy 0.224536 Eh
Sum of electronic and zero-point Energies -688.515585 Eh
Sum of electronic and thermal Energies -688.500929 Eh
Sum of electronic and thermal Enthalpies -688.499985 Eh
Sum of electronic and thermal Free Energies -688.556676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1100 0.6492 0.9596 3.3188

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9242 -84.3954 -100.6082 12.0737 -3.2977 -0.5615

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