GENERAL INFO

Title: 000053610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 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: -766.086083926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9297 -1.0164 2.7024 8.4390

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1477 -106.5835 -106.8825 9.6502 -4.1477 2.0049

JOB |

Energies

Energy Value Units
SCF Done: -766.086056196 Eh
Zero-point correction 0.296407 Eh
Thermal correction to Energy 0.313135 Eh
Thermal correction to Enthalpy 0.314079 Eh
Thermal correction to Gibbs Free Energy 0.249758 Eh
Sum of electronic and zero-point Energies -765.789649 Eh
Sum of electronic and thermal Energies -765.772921 Eh
Sum of electronic and thermal Enthalpies -765.771977 Eh
Sum of electronic and thermal Free Energies -765.836298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9197 0.1653 -2.9099 8.4390

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1115 -105.2055 -108.6465 -6.9298 -8.5996 -1.1716

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