GENERAL INFO

Title: 000158671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96954
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: -981.222451445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2517 -2.4447 2.4853 3.4952

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8485 -115.1628 -135.2005 -18.7725 1.8581 -6.2673

JOB |

Energies

Energy Value Units
SCF Done: -981.222516455 Eh
Zero-point correction 0.419652 Eh
Thermal correction to Energy 0.442189 Eh
Thermal correction to Enthalpy 0.443133 Eh
Thermal correction to Gibbs Free Energy 0.367844 Eh
Sum of electronic and zero-point Energies -980.802864 Eh
Sum of electronic and thermal Energies -980.780328 Eh
Sum of electronic and thermal Enthalpies -980.779384 Eh
Sum of electronic and thermal Free Energies -980.854672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3146 2.5911 2.3243 3.4951

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6924 -113.6904 -136.2170 -18.1828 -0.6670 4.8258

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