GENERAL INFO

Title: 000059612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 27 N 1 O 3
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: -981.238553118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4443 0.2959 2.6263 3.0118

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9807 -127.1492 -131.7174 -4.2922 2.5123 -4.4073

JOB |

Energies

Energy Value Units
SCF Done: -981.238400084 Eh
Zero-point correction 0.418568 Eh
Thermal correction to Energy 0.441492 Eh
Thermal correction to Enthalpy 0.442436 Eh
Thermal correction to Gibbs Free Energy 0.362691 Eh
Sum of electronic and zero-point Energies -980.819832 Eh
Sum of electronic and thermal Energies -980.796908 Eh
Sum of electronic and thermal Enthalpies -980.795964 Eh
Sum of electronic and thermal Free Energies -980.875709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6013 0.0317 -2.5514 3.0124

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5803 -127.5731 -131.8428 5.0361 2.6518 3.9199

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