GENERAL INFO

Title: 000190274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 N 1 O 2
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: -785.967376324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6370 -1.9231 3.4240 5.3526

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9385 -98.4947 -110.8236 -5.7317 12.1857 3.3564

JOB |

Energies

Energy Value Units
SCF Done: -785.967396499 Eh
Zero-point correction 0.284966 Eh
Thermal correction to Energy 0.301513 Eh
Thermal correction to Enthalpy 0.302457 Eh
Thermal correction to Gibbs Free Energy 0.240423 Eh
Sum of electronic and zero-point Energies -785.682430 Eh
Sum of electronic and thermal Energies -785.665884 Eh
Sum of electronic and thermal Enthalpies -785.664940 Eh
Sum of electronic and thermal Free Energies -785.726973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9480 1.4756 -3.2992 5.3525

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0680 -97.6657 -114.2820 3.9996 -8.9305 2.0250

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