GENERAL INFO

Title: 000046781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 N 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -711.171194176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6408 -3.6950 1.3124 4.2506

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7915 -64.8865 -92.2848 9.4569 -1.8084 3.1368

JOB |

Energies

Energy Value Units
SCF Done: -711.171190894 Eh
Zero-point correction 0.295662 Eh
Thermal correction to Energy 0.311111 Eh
Thermal correction to Enthalpy 0.312055 Eh
Thermal correction to Gibbs Free Energy 0.252915 Eh
Sum of electronic and zero-point Energies -710.875529 Eh
Sum of electronic and thermal Energies -710.860080 Eh
Sum of electronic and thermal Enthalpies -710.859136 Eh
Sum of electronic and thermal Free Energies -710.918276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2607 3.3120 1.5297 3.8599

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2406 -65.7743 -92.6082 9.5680 1.1222 -2.5697

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