GENERAL INFO

Title: 000037475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25474
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: -688.758245358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0181 3.7988 0.0460 3.9332

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6375 -92.7506 -99.5845 0.4753 -2.5586 -0.9466

JOB |

Energies

Energy Value Units
SCF Done: -688.758246202 Eh
Zero-point correction 0.263581 Eh
Thermal correction to Energy 0.278918 Eh
Thermal correction to Enthalpy 0.279863 Eh
Thermal correction to Gibbs Free Energy 0.219593 Eh
Sum of electronic and zero-point Energies -688.494665 Eh
Sum of electronic and thermal Energies -688.479328 Eh
Sum of electronic and thermal Enthalpies -688.478384 Eh
Sum of electronic and thermal Free Energies -688.538653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0086 3.7980 -0.1675 3.9332

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8331 -92.7741 -99.6546 -0.8781 -2.4297 0.7835

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