GENERAL INFO

Title: 000043304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -711.988863864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4912 -2.4973 2.7480 4.0015

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2158 -101.7705 -100.8061 -7.6917 7.7330 -0.9155

JOB |

Energies

Energy Value Units
SCF Done: -711.988773028 Eh
Zero-point correction 0.299288 Eh
Thermal correction to Energy 0.317343 Eh
Thermal correction to Enthalpy 0.318288 Eh
Thermal correction to Gibbs Free Energy 0.250565 Eh
Sum of electronic and zero-point Energies -711.689485 Eh
Sum of electronic and thermal Energies -711.671430 Eh
Sum of electronic and thermal Enthalpies -711.670485 Eh
Sum of electronic and thermal Free Energies -711.738208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5131 -2.9028 -2.3017 4.0017

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1446 -101.4124 -101.1723 8.5916 6.4326 1.0114

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