GENERAL INFO

Title: 000131186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 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: -904.909039320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7922 -3.1570 -3.2469 4.5975

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8483 -121.8242 -126.3581 7.1812 12.6961 3.0203

JOB |

Energies

Energy Value Units
SCF Done: -904.908985446 Eh
Zero-point correction 0.386148 Eh
Thermal correction to Energy 0.410461 Eh
Thermal correction to Enthalpy 0.411405 Eh
Thermal correction to Gibbs Free Energy 0.329274 Eh
Sum of electronic and zero-point Energies -904.522837 Eh
Sum of electronic and thermal Energies -904.498525 Eh
Sum of electronic and thermal Enthalpies -904.497581 Eh
Sum of electronic and thermal Free Energies -904.579711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8143 4.0007 -2.1146 4.5979

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9754 -123.7827 -123.7044 -14.2444 3.6827 -4.1206

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