GENERAL INFO

Title: 000014639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9184
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: -766.042420186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2023 4.3443 0.6146 4.3922

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7248 -109.6668 -109.3960 -0.9441 1.5104 -1.5559

JOB |

Energies

Energy Value Units
SCF Done: -766.042360059 Eh
Zero-point correction 0.298589 Eh
Thermal correction to Energy 0.313233 Eh
Thermal correction to Enthalpy 0.314177 Eh
Thermal correction to Gibbs Free Energy 0.254455 Eh
Sum of electronic and zero-point Energies -765.743771 Eh
Sum of electronic and thermal Energies -765.729127 Eh
Sum of electronic and thermal Enthalpies -765.728183 Eh
Sum of electronic and thermal Free Energies -765.787905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2853 -4.3730 -0.3001 4.3926

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8143 -110.2582 -108.7967 0.7241 -1.5075 1.3093

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